(3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol

C13H20OS — CID 101378671

IUPAC(3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol
SMILESCC(C)(C)S[C@@H](CCO)c1ccccc1
InChIInChI=1S/C13H20OS/c1-13(2,3)15-12(9-10-14)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyMKUKRKWIBNVODO-LBPRGKRZSA-N
MW224.37 g/mol
LogP3.64
Rot. Bonds4

About (3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol

(3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol (PubChem CID 101378671) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is (3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol
PubChem CID101378671
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name(3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol
SMILESCC(C)(C)S[C@@H](CCO)c1ccccc1
InChIInChI=1S/C13H20OS/c1-13(2,3)15-12(9-10-14)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyMKUKRKWIBNVODO-LBPRGKRZSA-N
XLogP3.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzenepropanol
CID 31234
5-Phenyl-1-pentanol
CID 61523
Phenylisohexanol
CID 108312
6-Phenyl-1-hexanol
CID 520110
2-Benzylheptan-1-ol
CID 64916
2,2-Dimethyl-3-phenylpropanol
CID 83367
2-Methyl-5-phenylpentanol
CID 5463791
Benzeneheptanol
CID 154271
8-Phenyloctan-1-ol
CID 517850
2-(Benzylthio)ethanol
CID 77486
7-Phenylheptan-3-ol
CID 10943339
2-((2-Phenylethyl)thio)ethanol
CID 19605

Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol?
The IUPAC name of (3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol (CID 101378671) is (3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol.
What is the SMILES notation for (3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol?
The canonical SMILES for (3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol is CC(C)(C)S[C@@H](CCO)c1ccccc1.
What is the InChIKey of (3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol?
The InChIKey is MKUKRKWIBNVODO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20OS/c1-13(2,3)15-12(9-10-14)11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol?
(3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol has a molecular weight of 224.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butylsulfanyl-3-phenylpropan-1-ol is sourced from PubChem (CID 101378671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).