1-[4-(2-hydroxypropylsulfanyl)-3-thiophen-2-ylbutyl]sulfanylpropan-2-ol

C14H24O2S3 — CID 91163824

IUPAC1-[4-(2-hydroxypropylsulfanyl)-3-thiophen-2-ylbutyl]sulfanylpropan-2-ol
SMILESCC(O)CSCCC(CSCC(C)O)c1cccs1
InChIInChI=1S/C14H24O2S3/c1-11(15)8-17-7-5-13(10-18-9-12(2)16)14-4-3-6-19-14/h3-4,6,11-13,15-16H,5,7-10H2,1-2H3
InChIKeyBVPWAVHBNLEGMC-UHFFFAOYSA-N
MW320.55 g/mol
LogP3.45
Rot. Bonds10

About 1-[4-(2-hydroxypropylsulfanyl)-3-thiophen-2-ylbutyl]sulfanylpropan-2-ol

1-[4-(2-hydroxypropylsulfanyl)-3-thiophen-2-ylbutyl]sulfanylpropan-2-ol (PubChem CID 91163824) has the molecular formula C14H24O2S3 and a molecular weight of 320.55 g/mol. Its IUPAC name is 1-[4-(2-hydroxypropylsulfanyl)-3-thiophen-2-ylbutyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(2-hydroxypropylsulfanyl)-3-thiophen-2-ylbutyl]sulfanylpropan-2-ol
PubChem CID91163824
Molecular FormulaC14H24O2S3
Molecular Weight320.55 g/mol
Exact Mass320.09
IUPAC Name1-[4-(2-hydroxypropylsulfanyl)-3-thiophen-2-ylbutyl]sulfanylpropan-2-ol
SMILESCC(O)CSCCC(CSCC(C)O)c1cccs1
InChIInChI=1S/C14H24O2S3/c1-11(15)8-17-7-5-13(10-18-9-12(2)16)14-4-3-6-19-14/h3-4,6,11-13,15-16H,5,7-10H2,1-2H3
InChIKeyBVPWAVHBNLEGMC-UHFFFAOYSA-N
XLogP3.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethylsulfanyl-1-thiophen-2-ylpropan-1-ol
CID 116504809
(2S)-2-thiophen-2-ylpentan-1-amine
CID 54559295
2-propan-2-ylthiophene
CID 178128598
(2R)-1-[[(1R)-1-thiophen-2-ylethyl]amino]propan-2-ol
CID 93082161
N-methyl-2-propan-2-ylsulfanyl-1-thiophen-2-ylethanamine
CID 65131483
2-ethoxy-1-thiophen-2-ylpropan-1-ol
CID 64541559
4-thiophen-2-ylheptane-2,6-dione
CID 135077736
1,2-dithiophen-2-ylethane-1,2-diol
CID 11128014
2-bromo-1-thiophen-2-ylpropan-1-ol
CID 116863277
(1R,2R)-3-methyl-1-thiophen-2-ylbutane-1,2-diol
CID 138661529
2-tetradecan-7-ylthiophene
CID 137450901
3-thiophen-2-yloctanoic acid
CID 57187162

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxypropylsulfanyl)-3-thiophen-2-ylbutyl]sulfanylpropan-2-ol?
The IUPAC name of 1-[4-(2-hydroxypropylsulfanyl)-3-thiophen-2-ylbutyl]sulfanylpropan-2-ol (CID 91163824) is 1-[4-(2-hydroxypropylsulfanyl)-3-thiophen-2-ylbutyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-[4-(2-hydroxypropylsulfanyl)-3-thiophen-2-ylbutyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-[4-(2-hydroxypropylsulfanyl)-3-thiophen-2-ylbutyl]sulfanylpropan-2-ol is CC(O)CSCCC(CSCC(C)O)c1cccs1.
What is the InChIKey of 1-[4-(2-hydroxypropylsulfanyl)-3-thiophen-2-ylbutyl]sulfanylpropan-2-ol?
The InChIKey is BVPWAVHBNLEGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S3/c1-11(15)8-17-7-5-13(10-18-9-12(2)16)14-4-3-6-19-14/h3-4,6,11-13,15-16H,5,7-10H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxypropylsulfanyl)-3-thiophen-2-ylbutyl]sulfanylpropan-2-ol?
1-[4-(2-hydroxypropylsulfanyl)-3-thiophen-2-ylbutyl]sulfanylpropan-2-ol has a molecular weight of 320.55 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxypropylsulfanyl)-3-thiophen-2-ylbutyl]sulfanylpropan-2-ol is sourced from PubChem (CID 91163824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).