1-(4-butylsulfanyl-3-chlorophenyl)ethanol

C12H17ClOS — CID 63835923

IUPAC1-(4-butylsulfanyl-3-chlorophenyl)ethanol
SMILESCCCCSc1ccc(C(C)O)cc1Cl
InChIInChI=1S/C12H17ClOS/c1-3-4-7-15-12-6-5-10(9(2)14)8-11(12)13/h5-6,8-9,14H,3-4,7H2,1-2H3
InChIKeyMCIDTPXXMUYDOR-UHFFFAOYSA-N
MW244.79 g/mol
LogP4.29
Rot. Bonds5

About 1-(4-butylsulfanyl-3-chlorophenyl)ethanol

1-(4-butylsulfanyl-3-chlorophenyl)ethanol (PubChem CID 63835923) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is 1-(4-butylsulfanyl-3-chlorophenyl)ethanol.

Molecular Properties

Compound Name1-(4-butylsulfanyl-3-chlorophenyl)ethanol
PubChem CID63835923
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Name1-(4-butylsulfanyl-3-chlorophenyl)ethanol
SMILESCCCCSc1ccc(C(C)O)cc1Cl
InChIInChI=1S/C12H17ClOS/c1-3-4-7-15-12-6-5-10(9(2)14)8-11(12)13/h5-6,8-9,14H,3-4,7H2,1-2H3
InChIKeyMCIDTPXXMUYDOR-UHFFFAOYSA-N
XLogP4.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 54.29
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

1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]ethanol
CID 63814172
4-butylsulfanyl-3-chloroaniline
CID 43305432
(3-chloro-4-pentylsulfanylphenyl)methanol
CID 107762038
1-(4-butoxy-3-chlorophenyl)ethanol
CID 91632940
3-[2-chloro-4-[1-(ethylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 66114114
3-[2-chloro-4-(1-hydroxyethyl)phenyl]sulfanylbutan-2-ol
CID 107772304
1-(3-chloro-4-pentylsulfanylphenyl)ethanone
CID 107750428
(1S)-1-(3-fluoro-4-propylsulfanylphenyl)ethanol
CID 78952025
1-(4-amino-3-chlorophenyl)ethanol
CID 126971129
1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
CID 71322457
(1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol
CID 55225345
N-[(4-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 81160386

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfanyl-3-chlorophenyl)ethanol?
The IUPAC name of 1-(4-butylsulfanyl-3-chlorophenyl)ethanol (CID 63835923) is 1-(4-butylsulfanyl-3-chlorophenyl)ethanol.
What is the SMILES notation for 1-(4-butylsulfanyl-3-chlorophenyl)ethanol?
The canonical SMILES for 1-(4-butylsulfanyl-3-chlorophenyl)ethanol is CCCCSc1ccc(C(C)O)cc1Cl.
What is the InChIKey of 1-(4-butylsulfanyl-3-chlorophenyl)ethanol?
The InChIKey is MCIDTPXXMUYDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClOS/c1-3-4-7-15-12-6-5-10(9(2)14)8-11(12)13/h5-6,8-9,14H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-butylsulfanyl-3-chlorophenyl)ethanol?
1-(4-butylsulfanyl-3-chlorophenyl)ethanol has a molecular weight of 244.79 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfanyl-3-chlorophenyl)ethanol is sourced from PubChem (CID 63835923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).