1-chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol

C13H26Cl2O2S2 — CID 139831779

IUPAC1-chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol
SMILESCC(CCCCSCC(O)CCl)CSCC(O)CCl
InChIInChI=1S/C13H26Cl2O2S2/c1-11(8-19-10-13(17)7-15)4-2-3-5-18-9-12(16)6-14/h11-13,16-17H,2-10H2,1H3
InChIKeyFRMXPIOVYZVTGY-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.46
Rot. Bonds13

About 1-chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol

1-chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol (PubChem CID 139831779) has the molecular formula C13H26Cl2O2S2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol
PubChem CID139831779
Molecular FormulaC13H26Cl2O2S2
Molecular Weight349.39 g/mol
Exact Mass348.08
IUPAC Name1-chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol
SMILESCC(CCCCSCC(O)CCl)CSCC(O)CCl
InChIInChI=1S/C13H26Cl2O2S2/c1-11(8-19-10-13(17)7-15)4-2-3-5-18-9-12(16)6-14/h11-13,16-17H,2-10H2,1H3
InChIKeyFRMXPIOVYZVTGY-UHFFFAOYSA-N
XLogP3.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol?
The IUPAC name of 1-chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol (CID 139831779) is 1-chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol is CC(CCCCSCC(O)CCl)CSCC(O)CCl.
What is the InChIKey of 1-chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol?
The InChIKey is FRMXPIOVYZVTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26Cl2O2S2/c1-11(8-19-10-13(17)7-15)4-2-3-5-18-9-12(16)6-14/h11-13,16-17H,2-10H2,1H3.
What are the key properties of 1-chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol?
1-chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol has a molecular weight of 349.39 g/mol, XLogP of 3.46, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[6-(3-chloro-2-hydroxypropyl)sulfanyl-5-methylhexyl]sulfanylpropan-2-ol is sourced from PubChem (CID 139831779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).