3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol

C14H22OS — CID 66139267

IUPAC3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1ccc(C(C)C)cc1
InChIInChI=1S/C14H22OS/c1-11(2)14-6-4-13(5-7-14)10-16-12(3)8-9-15/h4-7,11-12,15H,8-10H2,1-3H3
InChIKeyWDTQNMPRJTUJOB-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.81
Rot. Bonds6

About 3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol

3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol (PubChem CID 66139267) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol
PubChem CID66139267
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1ccc(C(C)C)cc1
InChIInChI=1S/C14H22OS/c1-11(2)14-6-4-13(5-7-14)10-16-12(3)8-9-15/h4-7,11-12,15H,8-10H2,1-3H3
InChIKeyWDTQNMPRJTUJOB-UHFFFAOYSA-N
XLogP3.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
CID 66104160
2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol
CID 66136739
3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol
CID 66138078
3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylbutan-1-ol
CID 66138685
2-[4-(1-hydroxypropan-2-ylsulfanylmethyl)phenyl]propanoic acid
CID 105345296
3-[(4-propan-2-ylphenyl)methylamino]pentan-1-ol
CID 115644809
3-[(2,3-dichlorophenyl)methylsulfanyl]butan-1-ol
CID 107091780
3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol
CID 66138366
4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
CID 114792499
3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77112394
(2R)-4-(4-propan-2-ylphenyl)butan-2-amine
CID 40999647
2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid
CID 79014906

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol (CID 66139267) is 3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol is CC(CCO)SCc1ccc(C(C)C)cc1.
What is the InChIKey of 3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol?
The InChIKey is WDTQNMPRJTUJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-11(2)14-6-4-13(5-7-14)10-16-12(3)8-9-15/h4-7,11-12,15H,8-10H2,1-3H3.
What are the key properties of 3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol?
3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol has a molecular weight of 238.40 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-ylphenyl)methylsulfanyl]butan-1-ol is sourced from PubChem (CID 66139267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).