(1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol

C17H27NOS2 — CID 134930390

IUPAC(1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol
SMILESCC(C)(C)SC(Sc1ccccn1)[C@@H](O)C1CCCCC1
InChIInChI=1S/C17H27NOS2/c1-17(2,3)21-16(20-14-11-7-8-12-18-14)15(19)13-9-5-4-6-10-13/h7-8,11-13,15-16,19H,4-6,9-10H2,1-3H3/t15-,16?/m0/s1
InChIKeyMJCFCMGDCVPIDH-VYRBHSGPSA-N
MW325.54 g/mol
LogP4.97
Rot. Bonds5

About (1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol

(1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol (PubChem CID 134930390) has the molecular formula C17H27NOS2 and a molecular weight of 325.54 g/mol. Its IUPAC name is (1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol.

Molecular Properties

Compound Name(1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol
PubChem CID134930390
Molecular FormulaC17H27NOS2
Molecular Weight325.54 g/mol
Exact Mass325.15
IUPAC Name(1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol
SMILESCC(C)(C)SC(Sc1ccccn1)[C@@H](O)C1CCCCC1
InChIInChI=1S/C17H27NOS2/c1-17(2,3)21-16(20-14-11-7-8-12-18-14)15(19)13-9-5-4-6-10-13/h7-8,11-13,15-16,19H,4-6,9-10H2,1-3H3/t15-,16?/m0/s1
InChIKeyMJCFCMGDCVPIDH-VYRBHSGPSA-N
XLogP4.97
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol with MolForge

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Related Compounds

(1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol
CID 134929230
methyl 2-cyclohexyl-2-pyridin-2-ylsulfanylacetate
CID 15933310
methyl 3-cyclohexyl-2-pyridin-2-ylsulfanylpropanoate
CID 15305076
2-(cyclopropylamino)-2-methyl-4-pyridin-2-ylsulfanylpentan-1-ol
CID 64808268
(1R,2S)-1-cyclohexyl-2-phenyl-2-pyridin-2-ylethanol
CID 125488579
2-[(1S)-1-cyclohexylethyl]pyridine
CID 130409266
S-pyridin-2-yl cyclohexanecarbothioate
CID 12531414
2-pyridin-2-ylsulfanylcyclohexan-1-ol
CID 13434052
1-cyclooctyl-2-pyridin-2-ylpropan-1-amine
CID 66448173
N-cycloheptyl-3-(pyridin-2-yldisulfanyl)propanamide
CID 129099202
cyclohexyl(pyrimidin-2-yl)methanol
CID 60798580
2-(3-methylbutan-2-ylsulfanyl)pyridine
CID 20674333

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol?
The IUPAC name of (1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol (CID 134930390) is (1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol.
What is the SMILES notation for (1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol?
The canonical SMILES for (1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol is CC(C)(C)SC(Sc1ccccn1)[C@@H](O)C1CCCCC1.
What is the InChIKey of (1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol?
The InChIKey is MJCFCMGDCVPIDH-VYRBHSGPSA-N. The full InChI is InChI=1S/C17H27NOS2/c1-17(2,3)21-16(20-14-11-7-8-12-18-14)15(19)13-9-5-4-6-10-13/h7-8,11-13,15-16,19H,4-6,9-10H2,1-3H3/t15-,16?/m0/s1.
What are the key properties of (1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol?
(1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol has a molecular weight of 325.54 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol is sourced from PubChem (CID 134930390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).