1-chloro-3-propan-2-ylsulfanylpropan-2-ol

C6H13ClOS — CID 14772129

IUPAC1-chloro-3-propan-2-ylsulfanylpropan-2-ol
SMILESCC(C)SCC(O)CCl
InChIInChI=1S/C6H13ClOS/c1-5(2)9-4-6(8)3-7/h5-6,8H,3-4H2,1-2H3
InChIKeyNAUVJJOCKLNINE-UHFFFAOYSA-N
MW168.69 g/mol
LogP1.73
Rot. Bonds4

About 1-chloro-3-propan-2-ylsulfanylpropan-2-ol

1-chloro-3-propan-2-ylsulfanylpropan-2-ol (PubChem CID 14772129) has the molecular formula C6H13ClOS and a molecular weight of 168.69 g/mol. Its IUPAC name is 1-chloro-3-propan-2-ylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-chloro-3-propan-2-ylsulfanylpropan-2-ol
PubChem CID14772129
Molecular FormulaC6H13ClOS
Molecular Weight168.69 g/mol
Exact Mass168.04
IUPAC Name1-chloro-3-propan-2-ylsulfanylpropan-2-ol
SMILESCC(C)SCC(O)CCl
InChIInChI=1S/C6H13ClOS/c1-5(2)9-4-6(8)3-7/h5-6,8H,3-4H2,1-2H3
InChIKeyNAUVJJOCKLNINE-UHFFFAOYSA-N
XLogP1.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.69
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Chloro-3-(ethylsulfanyl)propan-2-ol
CID 258191
1-Chloro-3-(methylthio)propan-2-ol
CID 90929
1-(Butylsulfinyl)-3-chloropropan-2-ol
CID 13087301
1-(Butylsulfonyl)-3-chloropropan-2-ol
CID 13087303
1-Chloro-3(propylsulfanyl)propan-2-ol
CID 258195
1-Chloro-3-(2-hydroxyethylthio)propan-2-ol
CID 13491252
4-Chlorothiolan-3-ol
CID 21521667
1-Heptylthio-3-chloro-2-propanol
CID 12585221
3-Hydroxy-2-chloropropyl ethyl sulfide
CID 13308623
3-Chloro-2-(ethylthio)propanol
CID 13308624
trans-4-Chlorothiolan-3-ol
CID 129792203
1-Chloro-3-(octylsulfanyl)propan-2-ol
CID 248107

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-propan-2-ylsulfanylpropan-2-ol?
The IUPAC name of 1-chloro-3-propan-2-ylsulfanylpropan-2-ol (CID 14772129) is 1-chloro-3-propan-2-ylsulfanylpropan-2-ol.
What is the SMILES notation for 1-chloro-3-propan-2-ylsulfanylpropan-2-ol?
The canonical SMILES for 1-chloro-3-propan-2-ylsulfanylpropan-2-ol is CC(C)SCC(O)CCl.
What is the InChIKey of 1-chloro-3-propan-2-ylsulfanylpropan-2-ol?
The InChIKey is NAUVJJOCKLNINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClOS/c1-5(2)9-4-6(8)3-7/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 1-chloro-3-propan-2-ylsulfanylpropan-2-ol?
1-chloro-3-propan-2-ylsulfanylpropan-2-ol has a molecular weight of 168.69 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-propan-2-ylsulfanylpropan-2-ol is sourced from PubChem (CID 14772129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).