1,1,1-triphenyl-2-sulfanylheptan-2-ol

C25H28OS — CID 129116461

IUPAC1,1,1-triphenyl-2-sulfanylheptan-2-ol
SMILESCCCCCC(O)(S)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28OS/c1-2-3-13-20-24(26,27)25(21-14-7-4-8-15-21,22-16-9-5-10-17-22)23-18-11-6-12-19-23/h4-12,14-19,26-27H,2-3,13,20H2,1H3
InChIKeyCSAWXQQQRDEYLP-UHFFFAOYSA-N
MW376.57 g/mol
LogP6.22
Rot. Bonds8

About 1,1,1-triphenyl-2-sulfanylheptan-2-ol

1,1,1-triphenyl-2-sulfanylheptan-2-ol (PubChem CID 129116461) has the molecular formula C25H28OS and a molecular weight of 376.57 g/mol. Its IUPAC name is 1,1,1-triphenyl-2-sulfanylheptan-2-ol.

Molecular Properties

Compound Name1,1,1-triphenyl-2-sulfanylheptan-2-ol
PubChem CID129116461
Molecular FormulaC25H28OS
Molecular Weight376.57 g/mol
Exact Mass376.19
IUPAC Name1,1,1-triphenyl-2-sulfanylheptan-2-ol
SMILESCCCCCC(O)(S)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28OS/c1-2-3-13-20-24(26,27)25(21-14-7-4-8-15-21,22-16-9-5-10-17-22)23-18-11-6-12-19-23/h4-12,14-19,26-27H,2-3,13,20H2,1H3
InChIKeyCSAWXQQQRDEYLP-UHFFFAOYSA-N
XLogP6.22
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.57
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1,1-diphenylhexan-1-amine
CID 20568221
5-phenyltetradecan-5-ol
CID 175223116
5-phenylundecan-5-ol
CID 175525363
1,1-diphenyldodecan-1-amine
CID 19925745
15-phenylnonacosan-15-ylbenzene
CID 141310981
2-phenyldecan-2-amine
CID 63408050
15-methyl-16-phenyl-14,16-di(tridecyl)-15-tritylnonacosan-14-ol;phosphorous acid
CID 158443588
2-bromo-2-phenylheptanamide
CID 57012582
1,2-diphenylheptan-2-ol
CID 139785734
10-phenylnonadecane-1,10-diol
CID 159665017
5-butylhexadecan-5-ylbenzene
CID 173084700
tert-butylbenzene;hexane
CID 175254424

Frequently Asked Questions

What is the IUPAC name of 1,1,1-triphenyl-2-sulfanylheptan-2-ol?
The IUPAC name of 1,1,1-triphenyl-2-sulfanylheptan-2-ol (CID 129116461) is 1,1,1-triphenyl-2-sulfanylheptan-2-ol.
What is the SMILES notation for 1,1,1-triphenyl-2-sulfanylheptan-2-ol?
The canonical SMILES for 1,1,1-triphenyl-2-sulfanylheptan-2-ol is CCCCCC(O)(S)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1,1-triphenyl-2-sulfanylheptan-2-ol?
The InChIKey is CSAWXQQQRDEYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28OS/c1-2-3-13-20-24(26,27)25(21-14-7-4-8-15-21,22-16-9-5-10-17-22)23-18-11-6-12-19-23/h4-12,14-19,26-27H,2-3,13,20H2,1H3.
What are the key properties of 1,1,1-triphenyl-2-sulfanylheptan-2-ol?
1,1,1-triphenyl-2-sulfanylheptan-2-ol has a molecular weight of 376.57 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-triphenyl-2-sulfanylheptan-2-ol is sourced from PubChem (CID 129116461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).