ethane;(1Z)-2-methylbuta-1,3-diene-1-thiol

C9H20S — CID 143502225

IUPACethane;(1Z)-2-methylbuta-1,3-diene-1-thiol
SMILESC=C/C(C)=C\S.CC.CC
InChIInChI=1S/C5H8S.2C2H6/c1-3-5(2)4-6;2*1-2/h3-4,6H,1H2,2H3;2*1-2H3/b5-4-;;
InChIKeyNSHYIOBWCYPKEQ-WNCVTPEDSA-N
MW160.33 g/mol
LogP4.06
Rot. Bonds1

About ethane;(1Z)-2-methylbuta-1,3-diene-1-thiol

ethane;(1Z)-2-methylbuta-1,3-diene-1-thiol (PubChem CID 143502225) has the molecular formula C9H20S and a molecular weight of 160.33 g/mol. Its IUPAC name is ethane;(1Z)-2-methylbuta-1,3-diene-1-thiol.

Molecular Properties

Compound Nameethane;(1Z)-2-methylbuta-1,3-diene-1-thiol
PubChem CID143502225
Molecular FormulaC9H20S
Molecular Weight160.33 g/mol
Exact Mass160.13
IUPAC Nameethane;(1Z)-2-methylbuta-1,3-diene-1-thiol
SMILESC=C/C(C)=C\S.CC.CC
InChIInChI=1S/C5H8S.2C2H6/c1-3-5(2)4-6;2*1-2/h3-4,6H,1H2,2H3;2*1-2H3/b5-4-;;
InChIKeyNSHYIOBWCYPKEQ-WNCVTPEDSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.33
LogP ≤ 54.06
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;(1Z)-2-methylbuta-1,3-diene-1-thiol
CID 142804788
ethane;(3Z)-3-methylpenta-1,3-diene;propane
CID 143719744
ethane;ethene;(3Z)-3-methylhexa-1,3,5-triene
CID 145383595
(3E)-3-methylhexa-1,3,5-triene
CID 5367380
[(1E)-2-methylbuta-1,3-dienyl]phosphane
CID 118945946
2-methylbuta-1,3-dienyl-λ2-plumbane
CID 173091187
(3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene
CID 145084506
(Z)-but-2-ene;(3E,5Z)-3,6-dimethylocta-1,3,5,7-tetraene
CID 163402506
(3E,5Z)-3-chloro-6-methylocta-1,3,5,7-tetraene;ethane
CID 143902080
1-methoxy-2-methylbuta-1,3-diene
CID 54143259
3-methylpenta-2,4-dien-1-ol
CID 534959
(2E)-N,N-diethyl-3-methylpenta-2,4-dien-1-amine
CID 34242913

Frequently Asked Questions

What is the IUPAC name of ethane;(1Z)-2-methylbuta-1,3-diene-1-thiol?
The IUPAC name of ethane;(1Z)-2-methylbuta-1,3-diene-1-thiol (CID 143502225) is ethane;(1Z)-2-methylbuta-1,3-diene-1-thiol.
What is the SMILES notation for ethane;(1Z)-2-methylbuta-1,3-diene-1-thiol?
The canonical SMILES for ethane;(1Z)-2-methylbuta-1,3-diene-1-thiol is C=C/C(C)=C\S.CC.CC.
What is the InChIKey of ethane;(1Z)-2-methylbuta-1,3-diene-1-thiol?
The InChIKey is NSHYIOBWCYPKEQ-WNCVTPEDSA-N. The full InChI is InChI=1S/C5H8S.2C2H6/c1-3-5(2)4-6;2*1-2/h3-4,6H,1H2,2H3;2*1-2H3/b5-4-;;.
What are the key properties of ethane;(1Z)-2-methylbuta-1,3-diene-1-thiol?
ethane;(1Z)-2-methylbuta-1,3-diene-1-thiol has a molecular weight of 160.33 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1Z)-2-methylbuta-1,3-diene-1-thiol is sourced from PubChem (CID 143502225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).