1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol

C13H20O2S — CID 171873926

IUPAC1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol
SMILESCCCc1ccc(C(O)C(O)CCS)cc1
InChIInChI=1S/C13H20O2S/c1-2-3-10-4-6-11(7-5-10)13(15)12(14)8-9-16/h4-7,12-16H,2-3,8-9H2,1H3
InChIKeyLQMFJAUFCXFGHN-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.35
Rot. Bonds6

About 1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol

1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171873926) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171873926
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol
SMILESCCCc1ccc(C(O)C(O)CCS)cc1
InChIInChI=1S/C13H20O2S/c1-2-3-10-4-6-11(7-5-10)13(15)12(14)8-9-16/h4-7,12-16H,2-3,8-9H2,1H3
InChIKeyLQMFJAUFCXFGHN-UHFFFAOYSA-N
XLogP2.35
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(methylamino)-1-(4-propylphenyl)propane-1,2-diol
CID 171857789
1-(4-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873723
3-amino-1-(4-butylphenyl)propane-1,2-diol
CID 170828276
2-methoxy-1-(4-propylphenyl)butan-1-ol
CID 116710776
1-(4-butylphenyl)-3-chloropropane-1,2-diol
CID 171862284
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377
1,2-bis(4-propylphenyl)ethane-1,2-dithiol
CID 101102622
1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874667
4-sulfanyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
CID 171875129
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
2-(propylamino)-1-(4-propylphenyl)propan-1-ol
CID 82316044
3-methoxy-2-methyl-1-(4-propylphenyl)propan-1-ol
CID 116502564

Frequently Asked Questions

What is the IUPAC name of 1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol (CID 171873926) is 1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol is CCCc1ccc(C(O)C(O)CCS)cc1.
What is the InChIKey of 1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is LQMFJAUFCXFGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-2-3-10-4-6-11(7-5-10)13(15)12(14)8-9-16/h4-7,12-16H,2-3,8-9H2,1H3.
What are the key properties of 1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol?
1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 240.37 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propylphenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).