(1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide

C13H21ClO2S — CID 100895874

IUPAC(1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide
SMILESO=S1(=O)C[C@]23CCCCC[C@]2(CCCC3)[C@H]1Cl
InChIInChI=1S/C13H21ClO2S/c14-11-13-8-3-1-2-6-12(13,7-4-5-9-13)10-17(11,15)16/h11H,1-10H2/t11-,12+,13-/m0/s1
InChIKeyDOUPBQQCXWICIO-XQQFMLRXSA-N
MW276.83 g/mol
LogP3.49
Rot. Bonds

About (1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide

(1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide (PubChem CID 100895874) has the molecular formula C13H21ClO2S and a molecular weight of 276.83 g/mol. Its IUPAC name is (1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide.

Molecular Properties

Compound Name(1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide
PubChem CID100895874
Molecular FormulaC13H21ClO2S
Molecular Weight276.83 g/mol
Exact Mass276.10
IUPAC Name(1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide
SMILESO=S1(=O)C[C@]23CCCCC[C@]2(CCCC3)[C@H]1Cl
InChIInChI=1S/C13H21ClO2S/c14-11-13-8-3-1-2-6-12(13,7-4-5-9-13)10-17(11,15)16/h11H,1-10H2/t11-,12+,13-/m0/s1
InChIKeyDOUPBQQCXWICIO-XQQFMLRXSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.83
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide
CID 94037105
(1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide
CID 98163671
(11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide
CID 40534389
(1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide
CID 98164170
(1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide
CID 92526025
7lambda6,14lambda6-dithiadispiro[5.1.58.16]tetradecane 7,7,14,14-tetraoxide
CID 15184645
(1R,7S,9R)-9-chloro-1-morpholin-4-yl-8λ6-thiabicyclo[5.2.0]nonane 8,8-dioxide
CID 98162855
1-[(2R)-1,1-dioxothietan-2-yl]cyclohexan-1-amine
CID 46204799
dispiro[2.0.44.13]nonane-9-carbonyl chloride
CID 45081575
1-(1,1-dioxothian-2-yl)cyclohexan-1-amine
CID 71216253
1-cyclopentyl-1-(1-cyclopentylcyclobutyl)cyclohexane
CID 175602198
6,6-dimethyl-1,1-dioxothiepan-2-amine
CID 91466096

Frequently Asked Questions

What is the IUPAC name of (1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide?
The IUPAC name of (1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide (CID 100895874) is (1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide.
What is the SMILES notation for (1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide?
The canonical SMILES for (1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide is O=S1(=O)C[C@]23CCCCC[C@]2(CCCC3)[C@H]1Cl.
What is the InChIKey of (1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide?
The InChIKey is DOUPBQQCXWICIO-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H21ClO2S/c14-11-13-8-3-1-2-6-12(13,7-4-5-9-13)10-17(11,15)16/h11H,1-10H2/t11-,12+,13-/m0/s1.
What are the key properties of (1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide?
(1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide has a molecular weight of 276.83 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide is sourced from PubChem (CID 100895874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).