4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol

C18H30S2 — CID 88742598

IUPAC4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol
SMILESCCCCc1ccc(CCCCS)cc1CCCCS
InChIInChI=1S/C18H30S2/c1-2-3-9-17-12-11-16(8-4-6-13-19)15-18(17)10-5-7-14-20/h11-12,15,19-20H,2-10,13-14H2,1H3
InChIKeyJYVPBKUZZGDPPG-UHFFFAOYSA-N
MW310.57 g/mol
LogP5.53
Rot. Bonds11

About 4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol

4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol (PubChem CID 88742598) has the molecular formula C18H30S2 and a molecular weight of 310.57 g/mol. Its IUPAC name is 4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol.

Molecular Properties

Compound Name4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol
PubChem CID88742598
Molecular FormulaC18H30S2
Molecular Weight310.57 g/mol
Exact Mass310.18
IUPAC Name4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol
SMILESCCCCc1ccc(CCCCS)cc1CCCCS
InChIInChI=1S/C18H30S2/c1-2-3-9-17-12-11-16(8-4-6-13-19)15-18(17)10-5-7-14-20/h11-12,15,19-20H,2-10,13-14H2,1H3
InChIKeyJYVPBKUZZGDPPG-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihexylphenyl)butan-1-ol
CID 169030175
2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
4-[[4-[16-[4-[(4-aminophenyl)methyl]-3-butylphenyl]hexadecyl]-2-butylphenyl]methyl]aniline
CID 22920577
4-[[4-[9-[4-[(4-aminophenyl)methyl]-3-butylphenyl]nonyl]-2-butylphenyl]methyl]aniline
CID 22920489
4-[[4-[4-[4-[(4-aminophenyl)methyl]-3-hexylphenyl]butyl]-2-hexylphenyl]methyl]aniline
CID 22919512
4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline
CID 22919636
4-nonyl-2-pentylphenol
CID 86162849
2,4-dibutyl-1-chlorobenzene
CID 18417644
2-butyl-5-pentadecylphenol
CID 175271686
2,4-dibutyl-N-(2,4-dibutylphenyl)aniline
CID 139628924
1,2-bis(bromomethyl)-4-decylbenzene
CID 139761482
1,4-bis(chloromethyl)-2-pentylbenzene
CID 69328876

Frequently Asked Questions

What is the IUPAC name of 4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol?
The IUPAC name of 4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol (CID 88742598) is 4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol.
What is the SMILES notation for 4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol?
The canonical SMILES for 4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol is CCCCc1ccc(CCCCS)cc1CCCCS.
What is the InChIKey of 4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol?
The InChIKey is JYVPBKUZZGDPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30S2/c1-2-3-9-17-12-11-16(8-4-6-13-19)15-18(17)10-5-7-14-20/h11-12,15,19-20H,2-10,13-14H2,1H3.
What are the key properties of 4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol?
4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol has a molecular weight of 310.57 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol is sourced from PubChem (CID 88742598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).