(1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene

C14H4Cl12S — CID 99676296

IUPAC(1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene
SMILESClC1=C(Cl)[C@@]2(Cl)[C@H]3S[C@H]4[C@H]([C@@H]3[C@@]1(Cl)C2(Cl)Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@]4(Cl)C1(Cl)Cl
InChIInChI=1S/C14H4Cl12S/c15-3-5(17)11(21)7-1(9(3,19)13(11,23)24)2-8(27-7)12(22)6(18)4(16)10(2,20)14(12,25)26/h1-2,7-8H/t1-,2-,7-,8-,9-,10-,11+,12+/m0/s1
InChIKeyGGOLFYFFKLJLJD-QAYXYKEWSA-N
MW629.69 g/mol
LogP8.39
Rot. Bonds

About (1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene

(1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene (PubChem CID 99676296) has the molecular formula C14H4Cl12S and a molecular weight of 629.69 g/mol. Its IUPAC name is (1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene.

Molecular Properties

Compound Name(1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene
PubChem CID99676296
Molecular FormulaC14H4Cl12S
Molecular Weight629.69 g/mol
Exact Mass623.63
IUPAC Name(1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene
SMILESClC1=C(Cl)[C@@]2(Cl)[C@H]3S[C@H]4[C@H]([C@@H]3[C@@]1(Cl)C2(Cl)Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@]4(Cl)C1(Cl)Cl
InChIInChI=1S/C14H4Cl12S/c15-3-5(17)11(21)7-1(9(3,19)13(11,23)24)2-8(27-7)12(22)6(18)4(16)10(2,20)14(12,25)26/h1-2,7-8H/t1-,2-,7-,8-,9-,10-,11+,12+/m0/s1
InChIKeyGGOLFYFFKLJLJD-QAYXYKEWSA-N
XLogP8.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene with MolForge

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Related Compounds

(2S,3R,6S,7R,9R,10S,13S,14R)-3,4,5,6,10,11,12,13,16,16,17,17-dodecachlorohexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadeca-4,11-diene
CID 99649825
(1S,2S,3S,5S,6R,7S)-1,3,5,7,8,9,10,10-octachloro-4-oxatricyclo[5.2.1.02,6]dec-8-ene
CID 121493397
(1S,2S,3S,4R,7R,8S,15R,16S)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene
CID 124923690
(1S,2S,3S,4R,7S,8S,15S,16R)-1,4,5,6,7,10,11,12,13,16,17,18,19,19,20,20-hexadecachlorohexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-5,9(14),10,12,17-pentaene
CID 125036082
(1R,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
CID 117063826
(1S,2R,5R,6S,7S)-1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.02,6]deca-3,8-diene
CID 98051205
(1R,2S,3S,6S,7S,8R,9S,10S)-9,10-dibromo-3,4,5,6,12,12-hexachlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 124922062
(1R,2R,3S,4R,6R,7R)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.02,6]dec-8-ene
CID 171042392
(1R,2R,3S,6S,7R,8R,9S,11S)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene
CID 124918226
(2S,3R,5R,7R)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene
CID 91747989
(3S)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene
CID 2762731
(1S,2R,3R,5R,6R,7S,8S)-1,6,8,9,10,11,11-heptachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene
CID 98173881

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene?
The IUPAC name of (1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene (CID 99676296) is (1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene.
What is the SMILES notation for (1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene?
The canonical SMILES for (1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene is ClC1=C(Cl)[C@@]2(Cl)[C@H]3S[C@H]4[C@H]([C@@H]3[C@@]1(Cl)C2(Cl)Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@]4(Cl)C1(Cl)Cl.
What is the InChIKey of (1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene?
The InChIKey is GGOLFYFFKLJLJD-QAYXYKEWSA-N. The full InChI is InChI=1S/C14H4Cl12S/c15-3-5(17)11(21)7-1(9(3,19)13(11,23)24)2-8(27-7)12(22)6(18)4(16)10(2,20)14(12,25)26/h1-2,7-8H/t1-,2-,7-,8-,9-,10-,11+,12+/m0/s1.
What are the key properties of (1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene?
(1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene has a molecular weight of 629.69 g/mol, XLogP of 8.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,7S,8S,10S,11S)-1,4,5,6,7,11,12,13,14,14,15,15-dodecachloro-9-thiapentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-diene is sourced from PubChem (CID 99676296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).