butan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane

C23H42OS — CID 145135868

IUPACbutan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane
SMILESC=C/C(=C\S)C(C)Cc1ccc(C)c(C)c1.CC.CC.CCCCO
InChIInChI=1S/C15H20S.C4H10O.2C2H6/c1-5-15(10-16)13(4)9-14-7-6-11(2)12(3)8-14;1-2-3-4-5;2*1-2/h5-8,10,13,16H,1,9H2,2-4H3;5H,2-4H2,1H3;2*1-2H3/b15-10+;;;
InChIKeyPJWUNGQHTAPFQQ-RJQKUYQSSA-N
MW366.66 g/mol
LogP7.31
Rot. Bonds6

About butan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane

butan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane (PubChem CID 145135868) has the molecular formula C23H42OS and a molecular weight of 366.66 g/mol. Its IUPAC name is butan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane.

Molecular Properties

Compound Namebutan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane
PubChem CID145135868
Molecular FormulaC23H42OS
Molecular Weight366.66 g/mol
Exact Mass366.30
IUPAC Namebutan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane
SMILESC=C/C(=C\S)C(C)Cc1ccc(C)c(C)c1.CC.CC.CCCCO
InChIInChI=1S/C15H20S.C4H10O.2C2H6/c1-5-15(10-16)13(4)9-14-7-6-11(2)12(3)8-14;1-2-3-4-5;2*1-2/h5-8,10,13,16H,1,9H2,2-4H3;5H,2-4H2,1H3;2*1-2H3/b15-10+;;;
InChIKeyPJWUNGQHTAPFQQ-RJQKUYQSSA-N
XLogP7.31
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4-[(3E,5Z)-3-ethenyl-2,5-dimethylhepta-3,5-dienyl]-1,2-dimethylbenzene
CID 145135826
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
[4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]-3,5-dimethylphenyl]methanol
CID 125467183
4-(2-ethylbutyl)-1,2-dimethylbenzene
CID 91377891
4-[8-[1-(3,4-dimethylphenyl)ethenyl]-2-methylundecyl]-1,2-dimethylbenzene
CID 142193611
3-(3,4-dimethylphenyl)-2-methylpropanal
CID 64665590
2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile
CID 55163673
1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid
CID 23619205
1-(3,4-dimethylphenyl)-N-ethylhexan-2-amine
CID 62538478
1,2-dimethyl-4-octylbenzene
CID 14044616
1-(3,4-dimethylphenyl)hept-6-en-2-ylhydrazine
CID 105215088

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane?
The IUPAC name of butan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane (CID 145135868) is butan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane.
What is the SMILES notation for butan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane?
The canonical SMILES for butan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane is C=C/C(=C\S)C(C)Cc1ccc(C)c(C)c1.CC.CC.CCCCO.
What is the InChIKey of butan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane?
The InChIKey is PJWUNGQHTAPFQQ-RJQKUYQSSA-N. The full InChI is InChI=1S/C15H20S.C4H10O.2C2H6/c1-5-15(10-16)13(4)9-14-7-6-11(2)12(3)8-14;1-2-3-4-5;2*1-2/h5-8,10,13,16H,1,9H2,2-4H3;5H,2-4H2,1H3;2*1-2H3/b15-10+;;;.
What are the key properties of butan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane?
butan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane has a molecular weight of 366.66 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;(1E)-2-[1-(3,4-dimethylphenyl)propan-2-yl]buta-1,3-diene-1-thiol;ethane is sourced from PubChem (CID 145135868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).