(3S)-3-[(4S)-4,7-dimethylthiepan-3-yl]-2,2,4,6-tetramethyl-1λ3-iodacyclohexa-4,6-diene

C17H29IS — CID 163660604

IUPAC(3S)-3-[(4S)-4,7-dimethylthiepan-3-yl]-2,2,4,6-tetramethyl-1λ3-iodacyclohexa-4,6-diene
SMILESCC1=CC(C)=IC(C)(C)[C@H]1C1CSC(C)CC[C@@H]1C
InChIInChI=1S/C17H29IS/c1-11-7-8-14(4)19-10-15(11)16-12(2)9-13(3)18-17(16,5)6/h9,11,14-16H,7-8,10H2,1-6H3/t11-,14?,15?,16+/m0/s1
InChIKeyIUBQFXDMDZCIPA-IWNGFBJFSA-N
MW392.39 g/mol
LogP5.67
Rot. Bonds1

About (3S)-3-[(4S)-4,7-dimethylthiepan-3-yl]-2,2,4,6-tetramethyl-1λ3-iodacyclohexa-4,6-diene

(3S)-3-[(4S)-4,7-dimethylthiepan-3-yl]-2,2,4,6-tetramethyl-1λ3-iodacyclohexa-4,6-diene (PubChem CID 163660604) has the molecular formula C17H29IS and a molecular weight of 392.39 g/mol. Its IUPAC name is (3S)-3-[(4S)-4,7-dimethylthiepan-3-yl]-2,2,4,6-tetramethyl-1λ3-iodacyclohexa-4,6-diene.

Molecular Properties

Compound Name(3S)-3-[(4S)-4,7-dimethylthiepan-3-yl]-2,2,4,6-tetramethyl-1λ3-iodacyclohexa-4,6-diene
PubChem CID163660604
Molecular FormulaC17H29IS
Molecular Weight392.39 g/mol
Exact Mass392.10
IUPAC Name(3S)-3-[(4S)-4,7-dimethylthiepan-3-yl]-2,2,4,6-tetramethyl-1λ3-iodacyclohexa-4,6-diene
SMILESCC1=CC(C)=IC(C)(C)[C@H]1C1CSC(C)CC[C@@H]1C
InChIInChI=1S/C17H29IS/c1-11-7-8-14(4)19-10-15(11)16-12(2)9-13(3)18-17(16,5)6/h9,11,14-16H,7-8,10H2,1-6H3/t11-,14?,15?,16+/m0/s1
InChIKeyIUBQFXDMDZCIPA-IWNGFBJFSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.39
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 176156264
3-Decylsulfanyl-1-methyl-4-propan-2-ylcyclohexene
CID 176156288
1-Methyl-4-(2-octylsulfanylpropan-2-yl)cyclohexene
CID 176156303
1-Methyl-4-octadecylsulfanyl-4-propan-2-ylcyclohexene
CID 176156309
4-Methyl-4-octylsulfanyl-1-propan-2-ylcyclohexene
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4S)-4,7-dimethylthiepan-3-yl]-2,2,4,6-tetramethyl-1λ3-iodacyclohexa-4,6-diene?
The IUPAC name of (3S)-3-[(4S)-4,7-dimethylthiepan-3-yl]-2,2,4,6-tetramethyl-1λ3-iodacyclohexa-4,6-diene (CID 163660604) is (3S)-3-[(4S)-4,7-dimethylthiepan-3-yl]-2,2,4,6-tetramethyl-1λ3-iodacyclohexa-4,6-diene.
What is the SMILES notation for (3S)-3-[(4S)-4,7-dimethylthiepan-3-yl]-2,2,4,6-tetramethyl-1λ3-iodacyclohexa-4,6-diene?
The canonical SMILES for (3S)-3-[(4S)-4,7-dimethylthiepan-3-yl]-2,2,4,6-tetramethyl-1λ3-iodacyclohexa-4,6-diene is CC1=CC(C)=IC(C)(C)[C@H]1C1CSC(C)CC[C@@H]1C.
What is the InChIKey of (3S)-3-[(4S)-4,7-dimethylthiepan-3-yl]-2,2,4,6-tetramethyl-1λ3-iodacyclohexa-4,6-diene?
The InChIKey is IUBQFXDMDZCIPA-IWNGFBJFSA-N. The full InChI is InChI=1S/C17H29IS/c1-11-7-8-14(4)19-10-15(11)16-12(2)9-13(3)18-17(16,5)6/h9,11,14-16H,7-8,10H2,1-6H3/t11-,14?,15?,16+/m0/s1.
What are the key properties of (3S)-3-[(4S)-4,7-dimethylthiepan-3-yl]-2,2,4,6-tetramethyl-1λ3-iodacyclohexa-4,6-diene?
(3S)-3-[(4S)-4,7-dimethylthiepan-3-yl]-2,2,4,6-tetramethyl-1λ3-iodacyclohexa-4,6-diene has a molecular weight of 392.39 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4S)-4,7-dimethylthiepan-3-yl]-2,2,4,6-tetramethyl-1λ3-iodacyclohexa-4,6-diene is sourced from PubChem (CID 163660604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).