2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol

C10H18OS — CID 143477948

IUPAC2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol
SMILESCC/C(C)=C\C=C(/C)SCCO
InChIInChI=1S/C10H18OS/c1-4-9(2)5-6-10(3)12-8-7-11/h5-6,11H,4,7-8H2,1-3H3/b9-5-,10-6+
InChIKeyOPLIIBAFKARRGE-VTBWALSUSA-N
MW186.32 g/mol
LogP2.97
Rot. Bonds5

About 2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol

2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol (PubChem CID 143477948) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol
PubChem CID143477948
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol
SMILESCC/C(C)=C\C=C(/C)SCCO
InChIInChI=1S/C10H18OS/c1-4-9(2)5-6-10(3)12-8-7-11/h5-6,11H,4,7-8H2,1-3H3/b9-5-,10-6+
InChIKeyOPLIIBAFKARRGE-VTBWALSUSA-N
XLogP2.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-methylsulfanylhepta-2,4-diene
CID 123877694
2,5-dimethylhepta-2,4-diene
CID 54097255
(2Z,4E)-N,5-dimethylhepta-2,4-dien-2-amine
CID 118534630
(4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene
CID 88885973
N-(2-methylbut-1-enylsulfanyl)propan-2-imine
CID 123466977
(3E)-3-methyl-7-methylsulfanylnona-3,5-diene
CID 142123449
(Z)-3-methylpent-2-ene;(E)-3-methylpent-2-ene
CID 44630372
1-bromo-3,6-dimethylocta-3,5-dien-2-one
CID 91077374
(3E,7E)-4,8-dimethyldeca-3,7-dien-1-ol
CID 22749874
(3Z)-4-ethylsulfanylpenta-1,3-diene
CID 143409580
(3E,5Z)-N,6-dimethylocta-1,3,5-trien-3-amine
CID 155329914
(2E,4Z)-5-methyl-2-(trifluoromethoxy)hepta-2,4-diene
CID 154026455

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol?
The IUPAC name of 2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol (CID 143477948) is 2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol.
What is the SMILES notation for 2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol?
The canonical SMILES for 2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol is CC/C(C)=C\C=C(/C)SCCO.
What is the InChIKey of 2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol?
The InChIKey is OPLIIBAFKARRGE-VTBWALSUSA-N. The full InChI is InChI=1S/C10H18OS/c1-4-9(2)5-6-10(3)12-8-7-11/h5-6,11H,4,7-8H2,1-3H3/b9-5-,10-6+.
What are the key properties of 2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol?
2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol has a molecular weight of 186.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]sulfanylethanol is sourced from PubChem (CID 143477948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).