3-(2-methyl-1,3-dithian-2-yl)propan-1-amine

C8H17NS2 — CID 12794253

IUPAC3-(2-methyl-1,3-dithian-2-yl)propan-1-amine
SMILESCC1(CCCN)SCCCS1
InChIInChI=1S/C8H17NS2/c1-8(4-2-5-9)10-6-3-7-11-8/h2-7,9H2,1H3
InChIKeyIDJTYRYKEWMGAQ-UHFFFAOYSA-N
MW191.36 g/mol
LogP2.31
Rot. Bonds3

About 3-(2-methyl-1,3-dithian-2-yl)propan-1-amine

3-(2-methyl-1,3-dithian-2-yl)propan-1-amine (PubChem CID 12794253) has the molecular formula C8H17NS2 and a molecular weight of 191.36 g/mol. Its IUPAC name is 3-(2-methyl-1,3-dithian-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2-methyl-1,3-dithian-2-yl)propan-1-amine
PubChem CID12794253
Molecular FormulaC8H17NS2
Molecular Weight191.36 g/mol
Exact Mass191.08
IUPAC Name3-(2-methyl-1,3-dithian-2-yl)propan-1-amine
SMILESCC1(CCCN)SCCCS1
InChIInChI=1S/C8H17NS2/c1-8(4-2-5-9)10-6-3-7-11-8/h2-7,9H2,1H3
InChIKeyIDJTYRYKEWMGAQ-UHFFFAOYSA-N
XLogP2.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methyl-1,3-dithian-2-yl)propanal
CID 101026062
3-(2-methyl-1,3-dithian-2-yl)propanoic acid
CID 15751233
4-(2-methyl-1,3-dithiolan-2-yl)butanoic acid
CID 10703504
2-(2-methyl-1,3-dithian-2-yl)acetohydrazide
CID 134121241
(NE)-N-[1-(2-methyl-1,3-dithian-2-yl)propan-2-ylidene]hydroxylamine
CID 135041200
dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate
CID 71343566
N-(2-aminoethyl)-2-methylthiolane-2-carboxamide
CID 81450452
3-[1-(2-aminoethyl)cyclobutyl]propan-1-amine
CID 140811736
(2-dodecylthiolan-2-yl)methanamine
CID 83174026
ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
CID 576648
2,2-dimethyl-1,3-dithiane;2-methylpropane
CID 144926303
3-amino-N-[(2-methylthiolan-2-yl)methyl]propanamide
CID 80737620

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-dithian-2-yl)propan-1-amine?
The IUPAC name of 3-(2-methyl-1,3-dithian-2-yl)propan-1-amine (CID 12794253) is 3-(2-methyl-1,3-dithian-2-yl)propan-1-amine.
What is the SMILES notation for 3-(2-methyl-1,3-dithian-2-yl)propan-1-amine?
The canonical SMILES for 3-(2-methyl-1,3-dithian-2-yl)propan-1-amine is CC1(CCCN)SCCCS1.
What is the InChIKey of 3-(2-methyl-1,3-dithian-2-yl)propan-1-amine?
The InChIKey is IDJTYRYKEWMGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS2/c1-8(4-2-5-9)10-6-3-7-11-8/h2-7,9H2,1H3.
What are the key properties of 3-(2-methyl-1,3-dithian-2-yl)propan-1-amine?
3-(2-methyl-1,3-dithian-2-yl)propan-1-amine has a molecular weight of 191.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-dithian-2-yl)propan-1-amine is sourced from PubChem (CID 12794253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).