1-(4-propan-2-ylphenyl)-3-sulfanylpropan-1-ol

C12H18OS — CID 116830932

IUPAC1-(4-propan-2-ylphenyl)-3-sulfanylpropan-1-ol
SMILESCC(C)c1ccc(C(O)CCS)cc1
InChIInChI=1S/C12H18OS/c1-9(2)10-3-5-11(6-4-10)12(13)7-8-14/h3-6,9,12-14H,7-8H2,1-2H3
InChIKeyBYTABASKMSFBTD-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.16
Rot. Bonds4

About 1-(4-propan-2-ylphenyl)-3-sulfanylpropan-1-ol

1-(4-propan-2-ylphenyl)-3-sulfanylpropan-1-ol (PubChem CID 116830932) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-sulfanylpropan-1-ol.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-sulfanylpropan-1-ol
PubChem CID116830932
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name1-(4-propan-2-ylphenyl)-3-sulfanylpropan-1-ol
SMILESCC(C)c1ccc(C(O)CCS)cc1
InChIInChI=1S/C12H18OS/c1-9(2)10-3-5-11(6-4-10)12(13)7-8-14/h3-6,9,12-14H,7-8H2,1-2H3
InChIKeyBYTABASKMSFBTD-UHFFFAOYSA-N
XLogP3.16
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-1-(4-propan-2-ylphenyl)propan-1-ol
CID 62607398
4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol
CID 55160995
(3S)-3-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 94425342
1-(4-fluorophenyl)-4-sulfanylbutan-1-ol
CID 142725948
3-hydroxy-3-(4-propan-2-ylphenyl)propanal
CID 114795189
1-(4-aminophenyl)-2-(4-propan-2-ylphenyl)ethanol
CID 106695441
1-(4-aminophenyl)-5-methylhexan-1-ol
CID 106695506
1-(4-chlorophenyl)-5-methylhexan-1-ol
CID 83158277
2-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)ethanol
CID 60797871
3-morpholin-4-yl-1-(4-propan-2-ylphenyl)propan-1-ol
CID 82105505
1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol
CID 116830964
3-sulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-ol
CID 116830936

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-3-sulfanylpropan-1-ol?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-sulfanylpropan-1-ol (CID 116830932) is 1-(4-propan-2-ylphenyl)-3-sulfanylpropan-1-ol.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-sulfanylpropan-1-ol?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-sulfanylpropan-1-ol is CC(C)c1ccc(C(O)CCS)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-sulfanylpropan-1-ol?
The InChIKey is BYTABASKMSFBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-9(2)10-3-5-11(6-4-10)12(13)7-8-14/h3-6,9,12-14H,7-8H2,1-2H3.
What are the key properties of 1-(4-propan-2-ylphenyl)-3-sulfanylpropan-1-ol?
1-(4-propan-2-ylphenyl)-3-sulfanylpropan-1-ol has a molecular weight of 210.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-sulfanylpropan-1-ol is sourced from PubChem (CID 116830932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).