hepta-1,6-diene-2-thiol

C7H12S — CID 150042707

IUPAChepta-1,6-diene-2-thiol
SMILESC=CCCCC(=C)S
InChIInChI=1S/C7H12S/c1-3-4-5-6-7(2)8/h3,8H,1-2,4-6H2
InChIKeyDJPWOTZAANFZJE-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.79
Rot. Bonds4

About hepta-1,6-diene-2-thiol

hepta-1,6-diene-2-thiol (PubChem CID 150042707) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is hepta-1,6-diene-2-thiol.

Molecular Properties

Compound Namehepta-1,6-diene-2-thiol
PubChem CID150042707
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Namehepta-1,6-diene-2-thiol
SMILESC=CCCCC(=C)S
InChIInChI=1S/C7H12S/c1-3-4-5-6-7(2)8/h3,8H,1-2,4-6H2
InChIKeyDJPWOTZAANFZJE-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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octa-1,7-diene-2,6-dithiol
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CID 86210796
(2Z)-octa-2,7-dien-3-ol
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heptacosa-1,26-diene
CID 58905535
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2-methylideneoct-7-en-1-ol
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hexa-1,5-dien-2-ol
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Frequently Asked Questions

What is the IUPAC name of hepta-1,6-diene-2-thiol?
The IUPAC name of hepta-1,6-diene-2-thiol (CID 150042707) is hepta-1,6-diene-2-thiol.
What is the SMILES notation for hepta-1,6-diene-2-thiol?
The canonical SMILES for hepta-1,6-diene-2-thiol is C=CCCCC(=C)S.
What is the InChIKey of hepta-1,6-diene-2-thiol?
The InChIKey is DJPWOTZAANFZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-3-4-5-6-7(2)8/h3,8H,1-2,4-6H2.
What are the key properties of hepta-1,6-diene-2-thiol?
hepta-1,6-diene-2-thiol has a molecular weight of 128.24 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-diene-2-thiol is sourced from PubChem (CID 150042707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).