cis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol

C17H26OS — CID 67839254

IUPACcis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol
SMILESCC(C)(C)c1ccc(S[C@@H]2CCCCC[C@@H]2O)cc1
InChIInChI=1S/C17H26OS/c1-17(2,3)13-9-11-14(12-10-13)19-16-8-6-4-5-7-15(16)18/h9-12,15-16,18H,4-8H2,1-3H3/t15-,16+/m0/s1
InChIKeyHJOIAHYCSRXTKP-JKSUJKDBSA-N
MW278.46 g/mol
LogP4.77
Rot. Bonds2

About cis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol

cis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol (PubChem CID 67839254) has the molecular formula C17H26OS and a molecular weight of 278.46 g/mol. Its IUPAC name is cis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol
PubChem CID67839254
Molecular FormulaC17H26OS
Molecular Weight278.46 g/mol
Exact Mass278.17
IUPAC Namecis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol
SMILESCC(C)(C)c1ccc(S[C@@H]2CCCCC[C@@H]2O)cc1
InChIInChI=1S/C17H26OS/c1-17(2,3)13-9-11-14(12-10-13)19-16-8-6-4-5-7-15(16)18/h9-12,15-16,18H,4-8H2,1-3H3/t15-,16+/m0/s1
InChIKeyHJOIAHYCSRXTKP-JKSUJKDBSA-N
XLogP4.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol?
The IUPAC name of cis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol (CID 67839254) is cis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol is CC(C)(C)c1ccc(S[C@@H]2CCCCC[C@@H]2O)cc1.
What is the InChIKey of cis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol?
The InChIKey is HJOIAHYCSRXTKP-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H26OS/c1-17(2,3)13-9-11-14(12-10-13)19-16-8-6-4-5-7-15(16)18/h9-12,15-16,18H,4-8H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of cis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol?
cis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol has a molecular weight of 278.46 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(4-tert-butylphenyl)sulfanylcycloheptan-1-ol is sourced from PubChem (CID 67839254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).