ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol

C9H16OS — CID 143643726

IUPACethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C\C(=C)OC.CC
InChIInChI=1S/C7H10OS.C2H6/c1-6(8-3)4-5-7(2)9;1-2/h4-5,9H,1-2H2,3H3;1-2H3/b5-4-;
InChIKeyXRZTXBVNDXTXDL-MKWAYWHRSA-N
MW172.29 g/mol
LogP3.17
Rot. Bonds3

About ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol

ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol (PubChem CID 143643726) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol.

Molecular Properties

Compound Nameethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol
PubChem CID143643726
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Nameethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C\C(=C)OC.CC
InChIInChI=1S/C7H10OS.C2H6/c1-6(8-3)4-5-7(2)9;1-2/h4-5,9H,1-2H2,3H3;1-2H3/b5-4-;
InChIKeyXRZTXBVNDXTXDL-MKWAYWHRSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene
CID 144626557
(3Z,5Z)-5-ethyl-2-methoxyhepta-1,3,5-triene
CID 142868554
(3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene
CID 142113111
ethane;(3Z)-penta-1,3-diene-2-thiol
CID 144844063
(3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol
CID 142042475
(2E)-4-methoxypenta-2,4-dien-1-one;yttrium
CID 59884469
(1E)-N-ethyl-3-methoxybuta-1,3-dien-1-amine
CID 163990722
(3Z,7Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene
CID 144676252
(3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol
CID 89308104
(3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene
CID 144756555
(3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol
CID 89418541
2,4-dimethoxypenta-1,3-diene
CID 90861204

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol?
The IUPAC name of ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol (CID 143643726) is ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol.
What is the SMILES notation for ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol?
The canonical SMILES for ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol is C=C(S)/C=C\C(=C)OC.CC.
What is the InChIKey of ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol?
The InChIKey is XRZTXBVNDXTXDL-MKWAYWHRSA-N. The full InChI is InChI=1S/C7H10OS.C2H6/c1-6(8-3)4-5-7(2)9;1-2/h4-5,9H,1-2H2,3H3;1-2H3/b5-4-;.
What are the key properties of ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol?
ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol has a molecular weight of 172.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol is sourced from PubChem (CID 143643726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).