(1S,2S,7S)-2,7-dimethyl-4-phenylsulfanylcyclohepta-3,5-dien-1-ol

C15H18OS — CID 11207350

IUPAC(1S,2S,7S)-2,7-dimethyl-4-phenylsulfanylcyclohepta-3,5-dien-1-ol
SMILESC[C@H]1C=CC(Sc2ccccc2)=C[C@H](C)[C@H]1O
InChIInChI=1S/C15H18OS/c1-11-8-9-14(10-12(2)15(11)16)17-13-6-4-3-5-7-13/h3-12,15-16H,1-2H3/t11-,12-,15-/m0/s1
InChIKeyLKGNRMZHSDUPIX-HUBLWGQQSA-N
MW246.38 g/mol
LogP3.87
Rot. Bonds2

About (1S,2S,7S)-2,7-dimethyl-4-phenylsulfanylcyclohepta-3,5-dien-1-ol

(1S,2S,7S)-2,7-dimethyl-4-phenylsulfanylcyclohepta-3,5-dien-1-ol (PubChem CID 11207350) has the molecular formula C15H18OS and a molecular weight of 246.38 g/mol. Its IUPAC name is (1S,2S,7S)-2,7-dimethyl-4-phenylsulfanylcyclohepta-3,5-dien-1-ol.

Molecular Properties

Compound Name(1S,2S,7S)-2,7-dimethyl-4-phenylsulfanylcyclohepta-3,5-dien-1-ol
PubChem CID11207350
Molecular FormulaC15H18OS
Molecular Weight246.38 g/mol
Exact Mass246.11
IUPAC Name(1S,2S,7S)-2,7-dimethyl-4-phenylsulfanylcyclohepta-3,5-dien-1-ol
SMILESC[C@H]1C=CC(Sc2ccccc2)=C[C@H](C)[C@H]1O
InChIInChI=1S/C15H18OS/c1-11-8-9-14(10-12(2)15(11)16)17-13-6-4-3-5-7-13/h3-12,15-16H,1-2H3/t11-,12-,15-/m0/s1
InChIKeyLKGNRMZHSDUPIX-HUBLWGQQSA-N
XLogP3.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S)-2,7-dimethyl-4-phenylsulfanylcyclohepta-3,5-dien-1-ol?
The IUPAC name of (1S,2S,7S)-2,7-dimethyl-4-phenylsulfanylcyclohepta-3,5-dien-1-ol (CID 11207350) is (1S,2S,7S)-2,7-dimethyl-4-phenylsulfanylcyclohepta-3,5-dien-1-ol.
What is the SMILES notation for (1S,2S,7S)-2,7-dimethyl-4-phenylsulfanylcyclohepta-3,5-dien-1-ol?
The canonical SMILES for (1S,2S,7S)-2,7-dimethyl-4-phenylsulfanylcyclohepta-3,5-dien-1-ol is C[C@H]1C=CC(Sc2ccccc2)=C[C@H](C)[C@H]1O.
What is the InChIKey of (1S,2S,7S)-2,7-dimethyl-4-phenylsulfanylcyclohepta-3,5-dien-1-ol?
The InChIKey is LKGNRMZHSDUPIX-HUBLWGQQSA-N. The full InChI is InChI=1S/C15H18OS/c1-11-8-9-14(10-12(2)15(11)16)17-13-6-4-3-5-7-13/h3-12,15-16H,1-2H3/t11-,12-,15-/m0/s1.
What are the key properties of (1S,2S,7S)-2,7-dimethyl-4-phenylsulfanylcyclohepta-3,5-dien-1-ol?
(1S,2S,7S)-2,7-dimethyl-4-phenylsulfanylcyclohepta-3,5-dien-1-ol has a molecular weight of 246.38 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S)-2,7-dimethyl-4-phenylsulfanylcyclohepta-3,5-dien-1-ol is sourced from PubChem (CID 11207350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).