3-methylhexa-1,5-diene-3-thiol

C7H12S — CID 123943954

IUPAC3-methylhexa-1,5-diene-3-thiol
SMILESC=CCC(C)(S)C=C
InChIInChI=1S/C7H12S/c1-4-6-7(3,8)5-2/h4-5,8H,1-2,6H2,3H3
InChIKeyHTQLTLCQOPITHY-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.44
Rot. Bonds3

About 3-methylhexa-1,5-diene-3-thiol

3-methylhexa-1,5-diene-3-thiol (PubChem CID 123943954) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 3-methylhexa-1,5-diene-3-thiol.

Molecular Properties

Compound Name3-methylhexa-1,5-diene-3-thiol
PubChem CID123943954
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name3-methylhexa-1,5-diene-3-thiol
SMILESC=CCC(C)(S)C=C
InChIInChI=1S/C7H12S/c1-4-6-7(3,8)5-2/h4-5,8H,1-2,6H2,3H3
InChIKeyHTQLTLCQOPITHY-UHFFFAOYSA-N
XLogP2.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-4-methylpent-1-ene;silane
CID 174547745
(3S)-3-methylhexa-1,5-dien-3-ol
CID 11564468
3-methylhexa-1,5-dien-3-olate
CID 101095680
4-chloro-4-methylpent-1-ene
CID 14174361
bis(4-ethenylhepta-1,6-dien-4-yl)tin
CID 173002899
(4R,7S)-4,7-dimethyldeca-1,9-diene-4,7-diol
CID 92533073
lithium 4-methanidyl-4-methylpent-1-ene
CID 134840187
4,7-dimethyldeca-1,9-diene-4,7-diamine
CID 10774290
4,5,5,5-tetrafluoro-4-methylpent-1-ene
CID 58901177
1,1-bis(sulfanyl)prop-2-en-1-ol
CID 123602556
(4S)-4-methylhept-6-ene-1,4-diol
CID 10464446
4-methyl-4-propylhept-1-ene
CID 139926982

Frequently Asked Questions

What is the IUPAC name of 3-methylhexa-1,5-diene-3-thiol?
The IUPAC name of 3-methylhexa-1,5-diene-3-thiol (CID 123943954) is 3-methylhexa-1,5-diene-3-thiol.
What is the SMILES notation for 3-methylhexa-1,5-diene-3-thiol?
The canonical SMILES for 3-methylhexa-1,5-diene-3-thiol is C=CCC(C)(S)C=C.
What is the InChIKey of 3-methylhexa-1,5-diene-3-thiol?
The InChIKey is HTQLTLCQOPITHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-4-6-7(3,8)5-2/h4-5,8H,1-2,6H2,3H3.
What are the key properties of 3-methylhexa-1,5-diene-3-thiol?
3-methylhexa-1,5-diene-3-thiol has a molecular weight of 128.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexa-1,5-diene-3-thiol is sourced from PubChem (CID 123943954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).