(2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine

C9H21NO3S2 — CID 90477658

IUPAC(2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine
SMILESCCCCC[C@H](C)NCCOS(=O)(O)=S
InChIInChI=1S/C9H21NO3S2/c1-3-4-5-6-9(2)10-7-8-13-15(11,12)14/h9-10H,3-8H2,1-2H3,(H,11,12,14)/t9-/m0/s1
InChIKeyYZTZGHDDWYYSFA-VIFPVBQESA-N
MW255.40 g/mol
LogP1.70
Rot. Bonds9

About (2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine

(2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine (PubChem CID 90477658) has the molecular formula C9H21NO3S2 and a molecular weight of 255.40 g/mol. Its IUPAC name is (2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine.

Molecular Properties

Compound Name(2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine
PubChem CID90477658
Molecular FormulaC9H21NO3S2
Molecular Weight255.40 g/mol
Exact Mass255.10
IUPAC Name(2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine
SMILESCCCCC[C@H](C)NCCOS(=O)(O)=S
InChIInChI=1S/C9H21NO3S2/c1-3-4-5-6-9(2)10-7-8-13-15(11,12)14/h9-10H,3-8H2,1-2H3,(H,11,12,14)/t9-/m0/s1
InChIKeyYZTZGHDDWYYSFA-VIFPVBQESA-N
XLogP1.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(pentadecan-2-ylamino)ethanesulfonic acid
CID 12698311
N-heptan-2-ylheptan-1-amine
CID 43572726
N-octan-2-ylnonan-1-amine
CID 63491715
N-heptan-2-yldodecan-1-amine
CID 63491878
N-octan-2-ylundecan-1-amine
CID 150124606
N-(3-ethylsulfonylpropyl)heptan-2-amine
CID 65093312
2-[2-[[(2S)-octan-2-yl]amino]ethoxy]ethanol
CID 29007498
N-(2-methylsulfonylethyl)nonan-2-amine
CID 60920601
3-(octylamino)butane-1-sulfonic acid
CID 146216450
N-propylnonan-2-amine
CID 43129664
N-butylundecan-2-amine
CID 90035852
N-(3-methylsulfonylpropyl)octan-2-amine
CID 61019374

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine?
The IUPAC name of (2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine (CID 90477658) is (2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine.
What is the SMILES notation for (2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine?
The canonical SMILES for (2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine is CCCCC[C@H](C)NCCOS(=O)(O)=S.
What is the InChIKey of (2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine?
The InChIKey is YZTZGHDDWYYSFA-VIFPVBQESA-N. The full InChI is InChI=1S/C9H21NO3S2/c1-3-4-5-6-9(2)10-7-8-13-15(11,12)14/h9-10H,3-8H2,1-2H3,(H,11,12,14)/t9-/m0/s1.
What are the key properties of (2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine?
(2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine has a molecular weight of 255.40 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-hydroxysulfonothioyloxyethyl)heptan-2-amine is sourced from PubChem (CID 90477658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).