1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol

C7H15ClO2S2 — CID 145418388

IUPAC1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol
SMILESCCC(O)CSSCC(O)CCl
InChIInChI=1S/C7H15ClO2S2/c1-2-6(9)4-11-12-5-7(10)3-8/h6-7,9-10H,2-5H2,1H3
InChIKeyYPURLINDFJBXNJ-UHFFFAOYSA-N
MW230.78 g/mol
LogP1.74
Rot. Bonds7

About 1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol

1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol (PubChem CID 145418388) has the molecular formula C7H15ClO2S2 and a molecular weight of 230.78 g/mol. Its IUPAC name is 1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol.

Molecular Properties

Compound Name1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol
PubChem CID145418388
Molecular FormulaC7H15ClO2S2
Molecular Weight230.78 g/mol
Exact Mass230.02
IUPAC Name1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol
SMILESCCC(O)CSSCC(O)CCl
InChIInChI=1S/C7H15ClO2S2/c1-2-6(9)4-11-12-5-7(10)3-8/h6-7,9-10H,2-5H2,1H3
InChIKeyYPURLINDFJBXNJ-UHFFFAOYSA-N
XLogP1.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.78
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(disulfanyl)butan-2-ol
CID 138559697
1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol
CID 107746916
1-hydroxysulfanylbutan-2-ol
CID 175390847
pentan-3-ol
CID 11428
1-chloro-3-[2-[2-[2-(3-chloro-2-hydroxypropyl)sulfanylethylsulfanyl]ethylsulfanyl]ethylsulfanyl]propan-2-ol
CID 139942909
1-chloro-3-(18F)fluoropropan-2-ol
CID 59622889
pentan-3-ol;dihydrochloride
CID 141116397
(2S)-1-(2-hydroxyethylsulfanyl)butan-2-ol
CID 130572118
1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol
CID 139888298
(3-chloro-2-hydroxypropyl)-dimethylazanium chloride
CID 18936016
1-(2-aminoethylsulfanyl)butan-2-ol
CID 60884792
[(2R)-3-chloro-2-hydroxypropyl]-tripropylazanium chloride
CID 139248424

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol?
The IUPAC name of 1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol (CID 145418388) is 1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol.
What is the SMILES notation for 1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol?
The canonical SMILES for 1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol is CCC(O)CSSCC(O)CCl.
What is the InChIKey of 1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol?
The InChIKey is YPURLINDFJBXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClO2S2/c1-2-6(9)4-11-12-5-7(10)3-8/h6-7,9-10H,2-5H2,1H3.
What are the key properties of 1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol?
1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol has a molecular weight of 230.78 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-hydroxypropyl)disulfanyl]butan-2-ol is sourced from PubChem (CID 145418388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).