(E,4R)-4-hexylsulfanylpent-2-en-1-ol

C11H22OS — CID 11593652

IUPAC(E,4R)-4-hexylsulfanylpent-2-en-1-ol
SMILESCCCCCCS[C@H](C)/C=C/CO
InChIInChI=1S/C11H22OS/c1-3-4-5-6-10-13-11(2)8-7-9-12/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7+/t11-/m1/s1
InChIKeyLTPSEKXCFNHNQT-WSKFYRRCSA-N
MW202.36 g/mol
LogP3.24
Rot. Bonds8

About (E,4R)-4-hexylsulfanylpent-2-en-1-ol

(E,4R)-4-hexylsulfanylpent-2-en-1-ol (PubChem CID 11593652) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is (E,4R)-4-hexylsulfanylpent-2-en-1-ol.

Molecular Properties

Compound Name(E,4R)-4-hexylsulfanylpent-2-en-1-ol
PubChem CID11593652
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name(E,4R)-4-hexylsulfanylpent-2-en-1-ol
SMILESCCCCCCS[C@H](C)/C=C/CO
InChIInChI=1S/C11H22OS/c1-3-4-5-6-10-13-11(2)8-7-9-12/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7+/t11-/m1/s1
InChIKeyLTPSEKXCFNHNQT-WSKFYRRCSA-N
XLogP3.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E,4R)-4-hexylsulfanylpent-2-en-1-ol?
The IUPAC name of (E,4R)-4-hexylsulfanylpent-2-en-1-ol (CID 11593652) is (E,4R)-4-hexylsulfanylpent-2-en-1-ol.
What is the SMILES notation for (E,4R)-4-hexylsulfanylpent-2-en-1-ol?
The canonical SMILES for (E,4R)-4-hexylsulfanylpent-2-en-1-ol is CCCCCCS[C@H](C)/C=C/CO.
What is the InChIKey of (E,4R)-4-hexylsulfanylpent-2-en-1-ol?
The InChIKey is LTPSEKXCFNHNQT-WSKFYRRCSA-N. The full InChI is InChI=1S/C11H22OS/c1-3-4-5-6-10-13-11(2)8-7-9-12/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7+/t11-/m1/s1.
What are the key properties of (E,4R)-4-hexylsulfanylpent-2-en-1-ol?
(E,4R)-4-hexylsulfanylpent-2-en-1-ol has a molecular weight of 202.36 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-hexylsulfanylpent-2-en-1-ol is sourced from PubChem (CID 11593652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).