(3S)-N-(1,4-dithiepan-6-yl)-3,4-dihydro-2H-chromen-3-amine

C14H19NOS2 — CID 42213064

IUPAC(3S)-N-(1,4-dithiepan-6-yl)-3,4-dihydro-2H-chromen-3-amine
SMILESc1ccc2c(c1)C[C@H](NC1CSCCSC1)CO2
InChIInChI=1S/C14H19NOS2/c1-2-4-14-11(3-1)7-12(8-16-14)15-13-9-17-5-6-18-10-13/h1-4,12-13,15H,5-10H2/t12-/m0/s1
InChIKeyAVCAVKWPQNKMHX-LBPRGKRZSA-N
MW281.45 g/mol
LogP2.43
Rot. Bonds2

About (3S)-N-(1,4-dithiepan-6-yl)-3,4-dihydro-2H-chromen-3-amine

(3S)-N-(1,4-dithiepan-6-yl)-3,4-dihydro-2H-chromen-3-amine (PubChem CID 42213064) has the molecular formula C14H19NOS2 and a molecular weight of 281.45 g/mol. Its IUPAC name is (3S)-N-(1,4-dithiepan-6-yl)-3,4-dihydro-2H-chromen-3-amine.

Molecular Properties

Compound Name(3S)-N-(1,4-dithiepan-6-yl)-3,4-dihydro-2H-chromen-3-amine
PubChem CID42213064
Molecular FormulaC14H19NOS2
Molecular Weight281.45 g/mol
Exact Mass281.09
IUPAC Name(3S)-N-(1,4-dithiepan-6-yl)-3,4-dihydro-2H-chromen-3-amine
SMILESc1ccc2c(c1)C[C@H](NC1CSCCSC1)CO2
InChIInChI=1S/C14H19NOS2/c1-2-4-14-11(3-1)7-12(8-16-14)15-13-9-17-5-6-18-10-13/h1-4,12-13,15H,5-10H2/t12-/m0/s1
InChIKeyAVCAVKWPQNKMHX-LBPRGKRZSA-N
XLogP2.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-fluoro-3,4-dihydro-2H-chromen-3-amine
CID 141437976
2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]amino]ethanol
CID 155711300
N-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-3-amine
CID 45221354
(3R)-N-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-3-amine
CID 25308320
N-ethoxy-3,4-dihydro-2H-chromen-3-amine
CID 126985805
N-[(3R)-3,4-dihydro-2H-chromen-3-yl]benzamide
CID 93499192
N-(3,4-dihydro-2H-chromen-3-yl)propane-1-sulfonamide
CID 53006074
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-(2,4,6-trimethylphenyl)urea
CID 92713528
N-(2-methylbutyl)-3,4-dihydro-2H-chromen-3-amine
CID 115887352
1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124590872
5-bromo-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]thiophene-2-sulfonamide
CID 94064800
trans-(1R,2R)-2-[[(3S)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125131901

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,4-dithiepan-6-yl)-3,4-dihydro-2H-chromen-3-amine?
The IUPAC name of (3S)-N-(1,4-dithiepan-6-yl)-3,4-dihydro-2H-chromen-3-amine (CID 42213064) is (3S)-N-(1,4-dithiepan-6-yl)-3,4-dihydro-2H-chromen-3-amine.
What is the SMILES notation for (3S)-N-(1,4-dithiepan-6-yl)-3,4-dihydro-2H-chromen-3-amine?
The canonical SMILES for (3S)-N-(1,4-dithiepan-6-yl)-3,4-dihydro-2H-chromen-3-amine is c1ccc2c(c1)C[C@H](NC1CSCCSC1)CO2.
What is the InChIKey of (3S)-N-(1,4-dithiepan-6-yl)-3,4-dihydro-2H-chromen-3-amine?
The InChIKey is AVCAVKWPQNKMHX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NOS2/c1-2-4-14-11(3-1)7-12(8-16-14)15-13-9-17-5-6-18-10-13/h1-4,12-13,15H,5-10H2/t12-/m0/s1.
What are the key properties of (3S)-N-(1,4-dithiepan-6-yl)-3,4-dihydro-2H-chromen-3-amine?
(3S)-N-(1,4-dithiepan-6-yl)-3,4-dihydro-2H-chromen-3-amine has a molecular weight of 281.45 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1,4-dithiepan-6-yl)-3,4-dihydro-2H-chromen-3-amine is sourced from PubChem (CID 42213064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).