1-(thian-4-yl)hept-6-en-2-amine

C12H23NS — CID 105153095

IUPAC1-(thian-4-yl)hept-6-en-2-amine
SMILESC=CCCCC(N)CC1CCSCC1
InChIInChI=1S/C12H23NS/c1-2-3-4-5-12(13)10-11-6-8-14-9-7-11/h2,11-12H,1,3-10,13H2
InChIKeyRWOLWJMDQPOIHV-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.20
Rot. Bonds6

About 1-(thian-4-yl)hept-6-en-2-amine

1-(thian-4-yl)hept-6-en-2-amine (PubChem CID 105153095) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 1-(thian-4-yl)hept-6-en-2-amine.

Molecular Properties

Compound Name1-(thian-4-yl)hept-6-en-2-amine
PubChem CID105153095
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name1-(thian-4-yl)hept-6-en-2-amine
SMILESC=CCCCC(N)CC1CCSCC1
InChIInChI=1S/C12H23NS/c1-2-3-4-5-12(13)10-11-6-8-14-9-7-11/h2,11-12H,1,3-10,13H2
InChIKeyRWOLWJMDQPOIHV-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dipentyl-2,3-bis(prop-2-enyl)thian-4-amine
CID 70522982
2,6-Dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine
CID 71166149
1-(2,3-Dihydrothiophen-3-yl)pentan-3-amine
CID 89073731
(3S)-6-methyl-4-methylidene-1-methylsulfanyloctan-3-amine
CID 89353302
2-But-1-en-2-ylsulfanyl-3-methylnonan-1-amine
CID 90760335
(1R,2S)-2-ethenyl-1-propan-2-ylsulfanyloctan-1-amine
CID 121264960
Ethane;2-methyl-1-(3-methylthian-2-yl)prop-2-en-1-amine
CID 143782987
4-[5-(6-Aminohexylsulfanyl)-3-methylidenehept-6-enyl]cyclohexan-1-amine;ethane;ethene
CID 145379195
CID 156422232
CID 156422232
1-(1,4-Dithian-2-yl)hex-5-en-1-amine
CID 79972664
1-(Thian-2-yl)hex-5-en-1-amine
CID 80626354
1-(Thian-2-yl)but-3-en-1-amine
CID 80627434

Frequently Asked Questions

What is the IUPAC name of 1-(thian-4-yl)hept-6-en-2-amine?
The IUPAC name of 1-(thian-4-yl)hept-6-en-2-amine (CID 105153095) is 1-(thian-4-yl)hept-6-en-2-amine.
What is the SMILES notation for 1-(thian-4-yl)hept-6-en-2-amine?
The canonical SMILES for 1-(thian-4-yl)hept-6-en-2-amine is C=CCCCC(N)CC1CCSCC1.
What is the InChIKey of 1-(thian-4-yl)hept-6-en-2-amine?
The InChIKey is RWOLWJMDQPOIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-2-3-4-5-12(13)10-11-6-8-14-9-7-11/h2,11-12H,1,3-10,13H2.
What are the key properties of 1-(thian-4-yl)hept-6-en-2-amine?
1-(thian-4-yl)hept-6-en-2-amine has a molecular weight of 213.39 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-4-yl)hept-6-en-2-amine is sourced from PubChem (CID 105153095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).