3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine;3-prop-2-enylsulfanylpropan-1-amine

C12H25ClN2S2 — CID 160698494

IUPAC3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine;3-prop-2-enylsulfanylpropan-1-amine
SMILESC=CCSCCCN.NCCCSC/C=C\Cl
InChIInChI=1S/C6H12ClNS.C6H13NS/c7-3-1-5-9-6-2-4-8;1-2-5-8-6-3-4-7/h1,3H,2,4-6,8H2;2H,1,3-7H2/b3-1-;
InChIKeyRQHNGCVYPCQVEL-SPNQZIMRSA-N
MW296.93 g/mol
LogP3.08
Rot. Bonds10

About 3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine;3-prop-2-enylsulfanylpropan-1-amine

3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine;3-prop-2-enylsulfanylpropan-1-amine (PubChem CID 160698494) has the molecular formula C12H25ClN2S2 and a molecular weight of 296.93 g/mol. Its IUPAC name is 3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine;3-prop-2-enylsulfanylpropan-1-amine.

Molecular Properties

Compound Name3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine;3-prop-2-enylsulfanylpropan-1-amine
PubChem CID160698494
Molecular FormulaC12H25ClN2S2
Molecular Weight296.93 g/mol
Exact Mass296.11
IUPAC Name3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine;3-prop-2-enylsulfanylpropan-1-amine
SMILESC=CCSCCCN.NCCCSC/C=C\Cl
InChIInChI=1S/C6H12ClNS.C6H13NS/c7-3-1-5-9-6-2-4-8;1-2-5-8-6-3-4-7/h1,3H,2,4-6,8H2;2H,1,3-7H2/b3-1-;
InChIKeyRQHNGCVYPCQVEL-SPNQZIMRSA-N
XLogP3.08
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.93
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine;3-prop-2-enylsulfanylpropan-1-amine?
The IUPAC name of 3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine;3-prop-2-enylsulfanylpropan-1-amine (CID 160698494) is 3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine;3-prop-2-enylsulfanylpropan-1-amine.
What is the SMILES notation for 3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine;3-prop-2-enylsulfanylpropan-1-amine?
The canonical SMILES for 3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine;3-prop-2-enylsulfanylpropan-1-amine is C=CCSCCCN.NCCCSC/C=C\Cl.
What is the InChIKey of 3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine;3-prop-2-enylsulfanylpropan-1-amine?
The InChIKey is RQHNGCVYPCQVEL-SPNQZIMRSA-N. The full InChI is InChI=1S/C6H12ClNS.C6H13NS/c7-3-1-5-9-6-2-4-8;1-2-5-8-6-3-4-7/h1,3H,2,4-6,8H2;2H,1,3-7H2/b3-1-;.
What are the key properties of 3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine;3-prop-2-enylsulfanylpropan-1-amine?
3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine;3-prop-2-enylsulfanylpropan-1-amine has a molecular weight of 296.93 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-chloroprop-2-enyl]sulfanylpropan-1-amine;3-prop-2-enylsulfanylpropan-1-amine is sourced from PubChem (CID 160698494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).