3-[2-(3-hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol

C10H20O2S2 — CID 100955566

IUPAC3-[2-(3-hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol
SMILESC=C(CSCCCO)CSCCCO
InChIInChI=1S/C10H20O2S2/c1-10(8-13-6-2-4-11)9-14-7-3-5-12/h11-12H,1-9H2
InChIKeyFSQOABLVLAZMIP-UHFFFAOYSA-N
MW236.40 g/mol
LogP1.77
Rot. Bonds10

About 3-[2-(3-hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol

3-[2-(3-hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol (PubChem CID 100955566) has the molecular formula C10H20O2S2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 3-[2-(3-hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(3-hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol
PubChem CID100955566
Molecular FormulaC10H20O2S2
Molecular Weight236.40 g/mol
Exact Mass236.09
IUPAC Name3-[2-(3-hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol
SMILESC=C(CSCCCO)CSCCCO
InChIInChI=1S/C10H20O2S2/c1-10(8-13-6-2-4-11)9-14-7-3-5-12/h11-12H,1-9H2
InChIKeyFSQOABLVLAZMIP-UHFFFAOYSA-N
XLogP1.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(3-hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol (CID 100955566) is 3-[2-(3-hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(3-hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(3-hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol is C=C(CSCCCO)CSCCCO.
What is the InChIKey of 3-[2-(3-hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol?
The InChIKey is FSQOABLVLAZMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S2/c1-10(8-13-6-2-4-11)9-14-7-3-5-12/h11-12H,1-9H2.
What are the key properties of 3-[2-(3-hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol?
3-[2-(3-hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol has a molecular weight of 236.40 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol is sourced from PubChem (CID 100955566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).