(1S)-1-(2-butylsulfanylphenyl)propan-1-ol

C13H20OS — CID 103960769

IUPAC(1S)-1-(2-butylsulfanylphenyl)propan-1-ol
SMILESCCCCSc1ccccc1[C@@H](O)CC
InChIInChI=1S/C13H20OS/c1-3-5-10-15-13-9-7-6-8-11(13)12(14)4-2/h6-9,12,14H,3-5,10H2,1-2H3/t12-/m0/s1
InChIKeyNHHCDVGLNCMBSQ-LBPRGKRZSA-N
MW224.37 g/mol
LogP4.02
Rot. Bonds6

About (1S)-1-(2-butylsulfanylphenyl)propan-1-ol

(1S)-1-(2-butylsulfanylphenyl)propan-1-ol (PubChem CID 103960769) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is (1S)-1-(2-butylsulfanylphenyl)propan-1-ol.

Molecular Properties

Compound Name(1S)-1-(2-butylsulfanylphenyl)propan-1-ol
PubChem CID103960769
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name(1S)-1-(2-butylsulfanylphenyl)propan-1-ol
SMILESCCCCSc1ccccc1[C@@H](O)CC
InChIInChI=1S/C13H20OS/c1-3-5-10-15-13-9-7-6-8-11(13)12(14)4-2/h6-9,12,14H,3-5,10H2,1-2H3/t12-/m0/s1
InChIKeyNHHCDVGLNCMBSQ-LBPRGKRZSA-N
XLogP4.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 54.02
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

(1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol
CID 103960848
(1R)-1-[2-[2-(diethylamino)ethylsulfanyl]phenyl]propan-1-ol
CID 113359142
(1S)-1-(2-phenylsulfanylphenyl)propan-1-ol
CID 103960694
(1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol
CID 103960688
3-[2-[(1R)-1-hydroxypropyl]phenyl]sulfanylpropane-1,2-diol
CID 103960852
1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine
CID 112678605
(1R)-1-(2-methylphenyl)propan-1-ol
CID 10964682
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
1-[2-(furan-2-ylmethylsulfanyl)phenyl]propan-1-ol
CID 112680064
3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol
CID 112678713
N-methyl-1-(2-pentylsulfanylphenyl)ethanamine
CID 107750679
2-tetracosylsulfanylphenol
CID 139712021

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-butylsulfanylphenyl)propan-1-ol?
The IUPAC name of (1S)-1-(2-butylsulfanylphenyl)propan-1-ol (CID 103960769) is (1S)-1-(2-butylsulfanylphenyl)propan-1-ol.
What is the SMILES notation for (1S)-1-(2-butylsulfanylphenyl)propan-1-ol?
The canonical SMILES for (1S)-1-(2-butylsulfanylphenyl)propan-1-ol is CCCCSc1ccccc1[C@@H](O)CC.
What is the InChIKey of (1S)-1-(2-butylsulfanylphenyl)propan-1-ol?
The InChIKey is NHHCDVGLNCMBSQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20OS/c1-3-5-10-15-13-9-7-6-8-11(13)12(14)4-2/h6-9,12,14H,3-5,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-(2-butylsulfanylphenyl)propan-1-ol?
(1S)-1-(2-butylsulfanylphenyl)propan-1-ol has a molecular weight of 224.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-butylsulfanylphenyl)propan-1-ol is sourced from PubChem (CID 103960769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).