(Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane

C12H21NS — CID 143996251

IUPAC(Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane
SMILESC/C(=C/N)SCC1=CCCC=C1.CC
InChIInChI=1S/C10H15NS.C2H6/c1-9(7-11)12-8-10-5-3-2-4-6-10;1-2/h3,5-7H,2,4,8,11H2,1H3;1-2H3/b9-7-;
InChIKeySQVOZYSCSJJWGR-VILQZVERSA-N
MW211.37 g/mol
LogP3.84
Rot. Bonds3

About (Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane

(Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane (PubChem CID 143996251) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is (Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane.

Molecular Properties

Compound Name(Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane
PubChem CID143996251
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name(Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane
SMILESC/C(=C/N)SCC1=CCCC=C1.CC
InChIInChI=1S/C10H15NS.C2H6/c1-9(7-11)12-8-10-5-3-2-4-6-10;1-2/h3,5-7H,2,4,8,11H2,1H3;1-2H3/b9-7-;
InChIKeySQVOZYSCSJJWGR-VILQZVERSA-N
XLogP3.84
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane?
The IUPAC name of (Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane (CID 143996251) is (Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane.
What is the SMILES notation for (Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane?
The canonical SMILES for (Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane is C/C(=C/N)SCC1=CCCC=C1.CC.
What is the InChIKey of (Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane?
The InChIKey is SQVOZYSCSJJWGR-VILQZVERSA-N. The full InChI is InChI=1S/C10H15NS.C2H6/c1-9(7-11)12-8-10-5-3-2-4-6-10;1-2/h3,5-7H,2,4,8,11H2,1H3;1-2H3/b9-7-;.
What are the key properties of (Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane?
(Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane has a molecular weight of 211.37 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(cyclohexa-1,5-dien-1-ylmethylsulfanyl)prop-1-en-1-amine;ethane is sourced from PubChem (CID 143996251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).