(2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene

C8H14OS — CID 89101742

IUPAC(2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene
SMILESC/C=C(\C=C/C(C)C)SO
InChIInChI=1S/C8H14OS/c1-4-8(10-9)6-5-7(2)3/h4-7,9H,1-3H3/b6-5-,8-4+
InChIKeyNFTLXRHITRSQKD-QNMAEOQASA-N
MW158.27 g/mol
LogP3.31
Rot. Bonds3

About (2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene

(2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene (PubChem CID 89101742) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is (2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene
PubChem CID89101742
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name(2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene
SMILESC/C=C(\C=C/C(C)C)SO
InChIInChI=1S/C8H14OS/c1-4-8(10-9)6-5-7(2)3/h4-7,9H,1-3H3/b6-5-,8-4+
InChIKeyNFTLXRHITRSQKD-QNMAEOQASA-N
XLogP3.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetylene;(2E,4Z)-6-methyl-3-[(2Z,4Z)-4-methylhexa-2,4-dienyl]sulfanylhepta-2,4-diene
CID 142934073
7-methyl-4-methylideneocta-2,5-diene
CID 123740192
(E,3E)-3-ethylidene-6-methylhept-4-en-2-one
CID 91250506
(E)-1-fluoro-5-methylhex-3-en-2-one
CID 12954299
(4Z)-2,6-dimethylhepta-2,4-dien-3-ol
CID 143340154
(3Z)-2-chloro-5-methylhexa-1,3-diene
CID 129234698
4-methylpent-2-ene
CID 12659
5-methylhex-3-en-2-one;palladium(2+);dichloride
CID 173341273
(NZ)-N-[(E)-5-methylhex-3-en-2-ylidene]hydroxylamine
CID 58526738
2,3-dimethylbutane;bis(sulfanediol)
CID 119097400
(Z)-3-methylbut-1-en-1-ol
CID 58488783
(1Z,3Z)-2,5-dimethylhexa-1,3-dien-1-amine;ethane
CID 145443397

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene?
The IUPAC name of (2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene (CID 89101742) is (2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene.
What is the SMILES notation for (2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene?
The canonical SMILES for (2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene is C/C=C(\C=C/C(C)C)SO.
What is the InChIKey of (2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene?
The InChIKey is NFTLXRHITRSQKD-QNMAEOQASA-N. The full InChI is InChI=1S/C8H14OS/c1-4-8(10-9)6-5-7(2)3/h4-7,9H,1-3H3/b6-5-,8-4+.
What are the key properties of (2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene?
(2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene has a molecular weight of 158.27 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-hydroxysulfanyl-6-methylhepta-2,4-diene is sourced from PubChem (CID 89101742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).