3,4-bis(4-methylphenyl)butane-1-thiol

C18H22S — CID 175037833

IUPAC3,4-bis(4-methylphenyl)butane-1-thiol
SMILESCc1ccc(CC(CCS)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22S/c1-14-3-7-16(8-4-14)13-18(11-12-19)17-9-5-15(2)6-10-17/h3-10,18-19H,11-13H2,1-2H3
InChIKeyDNBYNHNFKVOZJD-UHFFFAOYSA-N
MW270.44 g/mol
LogP4.95
Rot. Bonds5

About 3,4-bis(4-methylphenyl)butane-1-thiol

3,4-bis(4-methylphenyl)butane-1-thiol (PubChem CID 175037833) has the molecular formula C18H22S and a molecular weight of 270.44 g/mol. Its IUPAC name is 3,4-bis(4-methylphenyl)butane-1-thiol.

Molecular Properties

Compound Name3,4-bis(4-methylphenyl)butane-1-thiol
PubChem CID175037833
Molecular FormulaC18H22S
Molecular Weight270.44 g/mol
Exact Mass270.14
IUPAC Name3,4-bis(4-methylphenyl)butane-1-thiol
SMILESCc1ccc(CC(CCS)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22S/c1-14-3-7-16(8-4-14)13-18(11-12-19)17-9-5-15(2)6-10-17/h3-10,18-19H,11-13H2,1-2H3
InChIKeyDNBYNHNFKVOZJD-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2,3-bis(4-methylphenyl)propan-1-amine
CID 79437244
1-methyl-4-[2-(4-propan-2-ylphenyl)butyl]benzene
CID 91475154
1-[3-chloro-2-(4-methylphenyl)propyl]-4-propan-2-ylbenzene
CID 79436182
2-(4-bromophenyl)-3-(4-methylphenyl)propan-1-amine
CID 79442413
methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate
CID 70909503
1-chloro-4-[3-(4-methylphenyl)-2-phenylpropyl]benzene
CID 91287342
N-ethyl-3-(4-fluorophenyl)-2-(4-methylphenyl)propan-1-amine
CID 79436688
N-ethyl-2-(4-fluorophenyl)-3-(4-methylphenyl)propan-1-amine
CID 79442006
N-[5-(4-methylphenyl)-4-phenylpentyl]formamide
CID 155049356
4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[3-methyl-2-(4-pentan-3-ylphenyl)butyl]phenyl]-N-(4-methylphenyl)aniline
CID 143848074
2-[5-(4-methylphenyl)-6-phenylhexyl]furan
CID 156599733
3-(3,4-difluorophenyl)-2-(4-methylphenyl)propan-1-amine
CID 82929801

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-methylphenyl)butane-1-thiol?
The IUPAC name of 3,4-bis(4-methylphenyl)butane-1-thiol (CID 175037833) is 3,4-bis(4-methylphenyl)butane-1-thiol.
What is the SMILES notation for 3,4-bis(4-methylphenyl)butane-1-thiol?
The canonical SMILES for 3,4-bis(4-methylphenyl)butane-1-thiol is Cc1ccc(CC(CCS)c2ccc(C)cc2)cc1.
What is the InChIKey of 3,4-bis(4-methylphenyl)butane-1-thiol?
The InChIKey is DNBYNHNFKVOZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22S/c1-14-3-7-16(8-4-14)13-18(11-12-19)17-9-5-15(2)6-10-17/h3-10,18-19H,11-13H2,1-2H3.
What are the key properties of 3,4-bis(4-methylphenyl)butane-1-thiol?
3,4-bis(4-methylphenyl)butane-1-thiol has a molecular weight of 270.44 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-methylphenyl)butane-1-thiol is sourced from PubChem (CID 175037833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).