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

C13H20OS — CID 103960688

IUPAC(1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol
SMILESCC[C@H](O)c1ccccc1SC(C)(C)C
InChIInChI=1S/C13H20OS/c1-5-11(14)10-8-6-7-9-12(10)15-13(2,3)4/h6-9,11,14H,5H2,1-4H3/t11-/m0/s1
InChIKeyTZNDOPNTULCMGL-NSHDSACASA-N
MW224.37 g/mol
LogP4.02
Rot. Bonds3

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

(1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol (PubChem CID 103960688) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is (1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol.

Molecular Properties

Compound Name(1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol
PubChem CID103960688
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name(1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol
SMILESCC[C@H](O)c1ccccc1SC(C)(C)C
InChIInChI=1S/C13H20OS/c1-5-11(14)10-8-6-7-9-12(10)15-13(2,3)4/h6-9,11,14H,5H2,1-4H3/t11-/m0/s1
InChIKeyTZNDOPNTULCMGL-NSHDSACASA-N
XLogP4.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

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Related Compounds

(1S)-1-(2-butylsulfanylphenyl)propan-1-ol
CID 103960769
(1R)-1-[2-(4-tert-butylphenyl)sulfanylphenyl]propan-1-ol
CID 103960748
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)propan-2-ol
CID 171271209
(1S)-1-(2-phenylsulfanylphenyl)propan-1-ol
CID 103960694
(1R)-1-[2-(3-hydroxypropylsulfanyl)phenyl]propan-1-ol
CID 103960848
3-[2-[(1R)-1-hydroxypropyl]phenyl]sulfanylpropane-1,2-diol
CID 103960852
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-3-methylbutan-2-ol
CID 171271221
(1R)-1-[2-[2-(diethylamino)ethylsulfanyl]phenyl]propan-1-ol
CID 113359142
(1R)-1-(2-tert-butylsulfanylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171244579
(1R)-1-(2-tert-butylsulfanylphenyl)-2,2,2-trifluoroethanamine
CID 66511757
(1R)-1-(2-methylphenyl)propan-1-ol
CID 10964682
1-(2-sulfanylphenyl)propan-1-ol
CID 173402717

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol?
The IUPAC name of (1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol (CID 103960688) is (1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol.
What is the SMILES notation for (1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol?
The canonical SMILES for (1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol is CC[C@H](O)c1ccccc1SC(C)(C)C.
What is the InChIKey of (1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol?
The InChIKey is TZNDOPNTULCMGL-NSHDSACASA-N. The full InChI is InChI=1S/C13H20OS/c1-5-11(14)10-8-6-7-9-12(10)15-13(2,3)4/h6-9,11,14H,5H2,1-4H3/t11-/m0/s1.
What are the key properties of (1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol?
(1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol has a molecular weight of 224.37 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol is sourced from PubChem (CID 103960688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).