(Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine

C9H17NS — CID 90429877

IUPAC(Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine
SMILESC=C(/C=C\C)[C@@H](N)CCSC
InChIInChI=1S/C9H17NS/c1-4-5-8(2)9(10)6-7-11-3/h4-5,9H,2,6-7,10H2,1,3H3/b5-4-/t9-/m0/s1
InChIKeyYLQFZNLUVNXYTO-WBSSQXGSSA-N
MW171.31 g/mol
LogP2.20
Rot. Bonds5

About (Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine

(Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine (PubChem CID 90429877) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine.

Molecular Properties

Compound Name(Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine
PubChem CID90429877
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine
SMILESC=C(/C=C\C)[C@@H](N)CCSC
InChIInChI=1S/C9H17NS/c1-4-5-8(2)9(10)6-7-11-3/h4-5,9H,2,6-7,10H2,1,3H3/b5-4-/t9-/m0/s1
InChIKeyYLQFZNLUVNXYTO-WBSSQXGSSA-N
XLogP2.20
TPSA26.02 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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-[(1E)-2-fluorobuta-1,3-dienyl]-2,4-dimethyl-2,3-dihydrothiophen-3-amine
CID 163602540
4-ethenylsulfanyl-N-fluoro-5-methylhex-4-en-3-amine
CID 143343262
1-Fluoro-3-[5-(3-fluoropropylsulfanyl)cyclohepta-1,3,6-trien-1-yl]propan-2-amine
CID 143418283
3-Methyl-1,5-bis(methylsulfanyl)cyclohexa-3,5-diene-1,2-diamine
CID 66653789
2-(Cyclohexa-1,5-dien-1-ylmethylsulfanyl)-2-methylpropan-1-amine
CID 67490116
4,6-Dimethyl-6-methylsulfanylcyclohexa-2,4-dien-1-amine
CID 67926738
2,6-Dimethyl-6-methylsulfanylcyclohexa-2,4-dien-1-amine
CID 67926745
2-Methyl-4-(4-methyl-2,3-dihydrothiophen-2-yl)cyclohexa-2,4-dien-1-amine
CID 70974519
(E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine
CID 87096284
(3S)-4-methylidene-1-methylsulfanylhex-5-en-3-amine
CID 87415061
(4Z,6Z)-2-amino-5-methylnona-4,6,8-triene-1-thiol
CID 88578834
(3S)-4-methylidene-1-methylsulfanylhept-6-en-3-amine
CID 88850658

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine?
The IUPAC name of (Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine (CID 90429877) is (Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine.
What is the SMILES notation for (Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine?
The canonical SMILES for (Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine is C=C(/C=C\C)[C@@H](N)CCSC.
What is the InChIKey of (Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine?
The InChIKey is YLQFZNLUVNXYTO-WBSSQXGSSA-N. The full InChI is InChI=1S/C9H17NS/c1-4-5-8(2)9(10)6-7-11-3/h4-5,9H,2,6-7,10H2,1,3H3/b5-4-/t9-/m0/s1.
What are the key properties of (Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine?
(Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine has a molecular weight of 171.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-4-methylidene-1-methylsulfanylhept-5-en-3-amine is sourced from PubChem (CID 90429877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).