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

C16H24OS — CID 135032116

IUPAC(1R,2S)-1-cyclopropyl-2-phenylsulfanylheptan-1-ol
SMILESCCCCC[C@H](Sc1ccccc1)[C@H](O)C1CC1
InChIInChI=1S/C16H24OS/c1-2-3-5-10-15(16(17)13-11-12-13)18-14-8-6-4-7-9-14/h4,6-9,13,15-17H,2-3,5,10-12H2,1H3/t15-,16+/m0/s1
InChIKeyCWURDDBOPHXWLN-JKSUJKDBSA-N
MW264.43 g/mol
LogP4.50
Rot. Bonds8

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

(1R,2S)-1-cyclopropyl-2-phenylsulfanylheptan-1-ol (PubChem CID 135032116) has the molecular formula C16H24OS and a molecular weight of 264.43 g/mol. Its IUPAC name is (1R,2S)-1-cyclopropyl-2-phenylsulfanylheptan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-cyclopropyl-2-phenylsulfanylheptan-1-ol
PubChem CID135032116
Molecular FormulaC16H24OS
Molecular Weight264.43 g/mol
Exact Mass264.15
IUPAC Name(1R,2S)-1-cyclopropyl-2-phenylsulfanylheptan-1-ol
SMILESCCCCC[C@H](Sc1ccccc1)[C@H](O)C1CC1
InChIInChI=1S/C16H24OS/c1-2-3-5-10-15(16(17)13-11-12-13)18-14-8-6-4-7-9-14/h4,6-9,13,15-17H,2-3,5,10-12H2,1H3/t15-,16+/m0/s1
InChIKeyCWURDDBOPHXWLN-JKSUJKDBSA-N
XLogP4.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 54.50
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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Related Compounds

1-(Phenylsulfanyl)-2-octanol
CID 11276474
3-Methyl-1-(phenylsulfanyl)butan-2-ol
CID 12562878
2,6,6-Trimethyl-3-(phenylthio)cyclohept-4-enol
CID 585064
2,2-Dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10912935
1-(1-Phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10956055
(2R)-1-(4-methylphenyl)sulfanyloctan-2-ol
CID 11064924
2-Methyl-3-phenylsulfanylheptan-2-ol
CID 11160765
1-(1-Phenylsulfanylcyclohexyl)butane-1,4-diol
CID 11242975
2-Methyl-2-phenylsulfanylheptan-3-ol
CID 11356852
1,1-Bis(phenylsulfanyl)octan-2-ol
CID 12499757
(1R)-2-(benzenesulfonyl)-1-cyclohexylethanol
CID 12958388
(1S,2R)-2-methyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 14120595

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-cyclopropyl-2-phenylsulfanylheptan-1-ol?
The IUPAC name of (1R,2S)-1-cyclopropyl-2-phenylsulfanylheptan-1-ol (CID 135032116) is (1R,2S)-1-cyclopropyl-2-phenylsulfanylheptan-1-ol.
What is the SMILES notation for (1R,2S)-1-cyclopropyl-2-phenylsulfanylheptan-1-ol?
The canonical SMILES for (1R,2S)-1-cyclopropyl-2-phenylsulfanylheptan-1-ol is CCCCC[C@H](Sc1ccccc1)[C@H](O)C1CC1.
What is the InChIKey of (1R,2S)-1-cyclopropyl-2-phenylsulfanylheptan-1-ol?
The InChIKey is CWURDDBOPHXWLN-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H24OS/c1-2-3-5-10-15(16(17)13-11-12-13)18-14-8-6-4-7-9-14/h4,6-9,13,15-17H,2-3,5,10-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of (1R,2S)-1-cyclopropyl-2-phenylsulfanylheptan-1-ol?
(1R,2S)-1-cyclopropyl-2-phenylsulfanylheptan-1-ol has a molecular weight of 264.43 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-cyclopropyl-2-phenylsulfanylheptan-1-ol is sourced from PubChem (CID 135032116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).