(3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol

C9H17NS — CID 143294120

IUPAC(3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol
SMILESC=C/C=C(\S)CCCN(C)C
InChIInChI=1S/C9H17NS/c1-4-6-9(11)7-5-8-10(2)3/h4,6,11H,1,5,7-8H2,2-3H3/b9-6-
InChIKeySZMIPGZXXIIGCX-TWGQIWQCSA-N
MW171.31 g/mol
LogP2.33
Rot. Bonds5

About (3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol

(3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol (PubChem CID 143294120) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol.

Molecular Properties

Compound Name(3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol
PubChem CID143294120
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol
SMILESC=C/C=C(\S)CCCN(C)C
InChIInChI=1S/C9H17NS/c1-4-6-9(11)7-5-8-10(2)3/h4,6,11H,1,5,7-8H2,2-3H3/b9-6-
InChIKeySZMIPGZXXIIGCX-TWGQIWQCSA-N
XLogP2.33
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-N,N-dimethylhepta-4,6-dien-1-amine
CID 12347288
N,N-dimethylhepta-4,6-dien-1-amine
CID 54118511
(4Z)-N,N-dimethyl-3-propan-2-ylidenehepta-4,6-dien-1-amine
CID 88943486
(3Z)-N-butyl-N-methylhexa-3,5-dien-1-amine
CID 90250350
N,N-dimethyl-3-propan-2-ylidenehepta-4,6-dien-1-amine
CID 90872348
N,N-dibutylhexa-3,5-dien-1-amine
CID 123754630
(3E,5Z)-3,4-bis(ethenyl)-N,N-dimethylhepta-3,5-dien-1-amine
CID 141815196
(4Z)-N,N-dimethyl-3-methylidenehepta-4,6-dien-1-amine
CID 141826242
ethane;(3Z)-3-ethenyl-N,N-dimethylhexa-3,5-dien-1-amine
CID 141827791
(3Z)-3-ethenyl-N,N-dimethylhexa-3,5-dien-1-amine
CID 141827792
(3Z,4Z)-3-ethylidene-N,N,6-trimethylhepta-4,6-dien-1-amine
CID 141920376
(3Z)-3-ethenyl-N,N-dimethylocta-3,7-dien-1-amine
CID 142207024

Frequently Asked Questions

What is the IUPAC name of (3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol?
The IUPAC name of (3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol (CID 143294120) is (3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol.
What is the SMILES notation for (3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol?
The canonical SMILES for (3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol is C=C/C=C(\S)CCCN(C)C.
What is the InChIKey of (3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol?
The InChIKey is SZMIPGZXXIIGCX-TWGQIWQCSA-N. The full InChI is InChI=1S/C9H17NS/c1-4-6-9(11)7-5-8-10(2)3/h4,6,11H,1,5,7-8H2,2-3H3/b9-6-.
What are the key properties of (3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol?
(3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol has a molecular weight of 171.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7-(dimethylamino)hepta-1,3-diene-4-thiol is sourced from PubChem (CID 143294120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).