1-chloro-3-dodecylsulfanylpropan-2-ol

C15H31ClOS — CID 13465151

IUPAC1-chloro-3-dodecylsulfanylpropan-2-ol
SMILESCCCCCCCCCCCCSCC(O)CCl
InChIInChI=1S/C15H31ClOS/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h15,17H,2-14H2,1H3
InChIKeyBRSOGVWYQLLAKC-UHFFFAOYSA-N
MW294.93 g/mol
LogP5.24
Rot. Bonds14

About 1-chloro-3-dodecylsulfanylpropan-2-ol

1-chloro-3-dodecylsulfanylpropan-2-ol (PubChem CID 13465151) has the molecular formula C15H31ClOS and a molecular weight of 294.93 g/mol. Its IUPAC name is 1-chloro-3-dodecylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-chloro-3-dodecylsulfanylpropan-2-ol
PubChem CID13465151
Molecular FormulaC15H31ClOS
Molecular Weight294.93 g/mol
Exact Mass294.18
IUPAC Name1-chloro-3-dodecylsulfanylpropan-2-ol
SMILESCCCCCCCCCCCCSCC(O)CCl
InChIInChI=1S/C15H31ClOS/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h15,17H,2-14H2,1H3
InChIKeyBRSOGVWYQLLAKC-UHFFFAOYSA-N
XLogP5.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.93
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(octylsulfinyl)propan-2-ol
CID 42648091
1-Chloro-3(propylsulfanyl)propan-2-ol
CID 258195
1-Heptylthio-3-chloro-2-propanol
CID 12585221
1-Chloro-3-(dodecylsulfinyl)propan-2-ol
CID 42648089
1-Chloro-3-(octylsulfanyl)propan-2-ol
CID 248107
1-(Butylsulfanyl)-3-chloropropan-2-ol
CID 261276
1-Chloro-3-octadecylsulfanylpropan-2-ol
CID 13465154
1-Chloro-3-propan-2-ylsulfanylpropan-2-ol
CID 14772129
1-Chloro-1-ethylsulfanylpropan-2-ol
CID 88766616
1-Chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanylhexylsulfanyl]propan-2-ol
CID 139831790
1-Chloro-3-[2-(2-ethylsulfanylethylsulfanyl)ethylsulfanyl]propan-2-ol
CID 152056003

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-dodecylsulfanylpropan-2-ol?
The IUPAC name of 1-chloro-3-dodecylsulfanylpropan-2-ol (CID 13465151) is 1-chloro-3-dodecylsulfanylpropan-2-ol.
What is the SMILES notation for 1-chloro-3-dodecylsulfanylpropan-2-ol?
The canonical SMILES for 1-chloro-3-dodecylsulfanylpropan-2-ol is CCCCCCCCCCCCSCC(O)CCl.
What is the InChIKey of 1-chloro-3-dodecylsulfanylpropan-2-ol?
The InChIKey is BRSOGVWYQLLAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31ClOS/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h15,17H,2-14H2,1H3.
What are the key properties of 1-chloro-3-dodecylsulfanylpropan-2-ol?
1-chloro-3-dodecylsulfanylpropan-2-ol has a molecular weight of 294.93 g/mol, XLogP of 5.24, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-dodecylsulfanylpropan-2-ol is sourced from PubChem (CID 13465151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).