(1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol

C19H30OS — CID 13394954

IUPAC(1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol
SMILESCCCCC[C@H](Sc1ccccc1)[C@H](O)C1CCCCC1
InChIInChI=1S/C19H30OS/c1-2-3-6-15-18(21-17-13-9-5-10-14-17)19(20)16-11-7-4-8-12-16/h5,9-10,13-14,16,18-20H,2-4,6-8,11-12,15H2,1H3/t18-,19+/m0/s1
InChIKeyPSQFNXZTSCSXPF-RBUKOAKNSA-N
MW306.51 g/mol
LogP5.67
Rot. Bonds8

About (1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol

(1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol (PubChem CID 13394954) has the molecular formula C19H30OS and a molecular weight of 306.51 g/mol. Its IUPAC name is (1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol
PubChem CID13394954
Molecular FormulaC19H30OS
Molecular Weight306.51 g/mol
Exact Mass306.20
IUPAC Name(1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol
SMILESCCCCC[C@H](Sc1ccccc1)[C@H](O)C1CCCCC1
InChIInChI=1S/C19H30OS/c1-2-3-6-15-18(21-17-13-9-5-10-14-17)19(20)16-11-7-4-8-12-16/h5,9-10,13-14,16,18-20H,2-4,6-8,11-12,15H2,1H3/t18-,19+/m0/s1
InChIKeyPSQFNXZTSCSXPF-RBUKOAKNSA-N
XLogP5.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.51
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol?
The IUPAC name of (1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol (CID 13394954) is (1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol.
What is the SMILES notation for (1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol?
The canonical SMILES for (1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol is CCCCC[C@H](Sc1ccccc1)[C@H](O)C1CCCCC1.
What is the InChIKey of (1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol?
The InChIKey is PSQFNXZTSCSXPF-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H30OS/c1-2-3-6-15-18(21-17-13-9-5-10-14-17)19(20)16-11-7-4-8-12-16/h5,9-10,13-14,16,18-20H,2-4,6-8,11-12,15H2,1H3/t18-,19+/m0/s1.
What are the key properties of (1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol?
(1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol has a molecular weight of 306.51 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol is sourced from PubChem (CID 13394954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).