(1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol

C23H31PS — CID 101260440

IUPAC(1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@]1(S)CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31PS/c1-18(2)22-15-14-19(3)16-23(22,25)17-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,22,25H,14-17H2,1-3H3/t19-,22+,23+/m1/s1
InChIKeyGDRDJVDOZVWVGP-OIBXWCBGSA-N
MW370.54 g/mol
LogP5.88
Rot. Bonds5

About (1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol

(1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol (PubChem CID 101260440) has the molecular formula C23H31PS and a molecular weight of 370.54 g/mol. Its IUPAC name is (1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol.

Molecular Properties

Compound Name(1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol
PubChem CID101260440
Molecular FormulaC23H31PS
Molecular Weight370.54 g/mol
Exact Mass370.19
IUPAC Name(1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@]1(S)CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31PS/c1-18(2)22-15-14-19(3)16-23(22,25)17-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,22,25H,14-17H2,1-3H3/t19-,22+,23+/m1/s1
InChIKeyGDRDJVDOZVWVGP-OIBXWCBGSA-N
XLogP5.88
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,5R)-1-[hydroxy(diphenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 10925802
1-[(2-fluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 54919417
5-methyl-1-(2-phenylcyclopropyl)-2-propan-2-ylcyclohexan-1-ol
CID 116516687
5-methyl-1-(2-methylphenyl)-2-propan-2-ylcyclohexan-1-amine
CID 60795200
[1-(2-chloroanilino)-5-methyl-2-propan-2-ylcyclohexyl]methanol
CID 63428170
7-methyl-4-propan-2-yl-1,2-dioxaspiro[2.5]octane
CID 15728160
1-(hydroxymethyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 19844421
1-(3-methoxyphenyl)-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 60795197
methyl [(1R,2S,5R)-5-methyl-1-[(E)-2-phenylethenyl]-2-propan-2-ylcyclohexyl] carbonate
CID 15359437
(1S,2S,5R)-1-[6-[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexyl]-2-pyridinyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 101183743
carbon monoxide;[(1S,2R,5S)-5-methyl-2-propan-2-yl-1-pyridin-2-ylcyclohexyl]oxy-diphenylphosphane;rhodium;triphenylphosphane;perchlorate
CID 11073011
[1,2-bis(diphenylphosphanylmethyl)cyclopropyl]methyl-diphenylphosphane
CID 91153135

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol?
The IUPAC name of (1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol (CID 101260440) is (1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol.
What is the SMILES notation for (1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol?
The canonical SMILES for (1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol is CC(C)[C@@H]1CC[C@@H](C)C[C@]1(S)CP(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol?
The InChIKey is GDRDJVDOZVWVGP-OIBXWCBGSA-N. The full InChI is InChI=1S/C23H31PS/c1-18(2)22-15-14-19(3)16-23(22,25)17-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,22,25H,14-17H2,1-3H3/t19-,22+,23+/m1/s1.
What are the key properties of (1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol?
(1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol has a molecular weight of 370.54 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-1-(diphenylphosphanylmethyl)-5-methyl-2-propan-2-ylcyclohexane-1-thiol is sourced from PubChem (CID 101260440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).