ethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol

C9H18S — CID 143332948

IUPACethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol
SMILESC/C=C\C(=C/C)CS.CC
InChIInChI=1S/C7H12S.C2H6/c1-3-5-7(4-2)6-8;1-2/h3-5,8H,6H2,1-2H3;1-2H3/b5-3-,7-4+;
InChIKeyNBXFVZWJCXUJLC-JQEBEGLOSA-N
MW158.31 g/mol
LogP3.46
Rot. Bonds2

About ethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol

ethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol (PubChem CID 143332948) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is ethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol.

Molecular Properties

Compound Nameethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol
PubChem CID143332948
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Nameethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol
SMILESC/C=C\C(=C/C)CS.CC
InChIInChI=1S/C7H12S.C2H6/c1-3-5-7(4-2)6-8;1-2/h3-5,8H,6H2,1-2H3;1-2H3/b5-3-,7-4+;
InChIKeyNBXFVZWJCXUJLC-JQEBEGLOSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;ethene;(2Z,4Z)-3-ethylhexa-2,4-diene
CID 144709527
(Z,2E)-2-ethylidenepent-3-en-1-ol;methanol
CID 144920748
(Z,2E)-2-ethylidene-N,N-dimethylpent-3-en-1-amine
CID 156713234
ethene;(Z)-2-methylidenepent-3-ene-1-thiol
CID 164863550
(2E,4Z)-3-(hydroperoxymethyl)hexa-2,4-diene
CID 89084201
ethane;(3Z)-penta-1,3-diene-2-thiol
CID 144844063
(2E,4Z)-3-(2-bromoethoxymethyl)hexa-2,4-diene
CID 145079816
(Z,4Z)-4-ethylidene-7-methyloct-2-ene
CID 142183675
4-ethylidenedeca-2,8-diene
CID 91588113
(E,4E)-4-ethylidenedodec-2-ene
CID 144930771
(Z,2E)-N-ethyl-2-ethylidene-N-(2-methylpropyl)pent-3-en-1-amine
CID 146568641
(Z,2E)-N-ethyl-N-(2-ethylbutyl)-2-ethylidenepent-3-en-1-amine
CID 178156777

Frequently Asked Questions

What is the IUPAC name of ethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol?
The IUPAC name of ethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol (CID 143332948) is ethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol.
What is the SMILES notation for ethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol?
The canonical SMILES for ethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol is C/C=C\C(=C/C)CS.CC.
What is the InChIKey of ethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol?
The InChIKey is NBXFVZWJCXUJLC-JQEBEGLOSA-N. The full InChI is InChI=1S/C7H12S.C2H6/c1-3-5-7(4-2)6-8;1-2/h3-5,8H,6H2,1-2H3;1-2H3/b5-3-,7-4+;.
What are the key properties of ethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol?
ethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol has a molecular weight of 158.31 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z,2E)-2-ethylidenepent-3-ene-1-thiol is sourced from PubChem (CID 143332948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).